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Phenylpropanoids and polyketides

Phenylpropaniods are organic compounds characterized by having an aromatic ring and a three-carbon propene tail. Polyketides are compounds characterized by having two or more carbonyl functional groups connected with a single carbon atom.
Cinnamic acids and derivatives (253)
Phenylpropanoic acids (237)
Flavonoids (115)
Coumarins and derivatives (100)
Linear 1 3-diarylpropanoids (63)
Depsides and depsidones (39)
Cinnamaldehydes (21)
Stilbenes (21)
Isoflavonoids (18)
Cinnamyl alcohols (8)
Isocoumarins and derivatives (5)
Dihydrocoumarins (3)
Macrolides and analogues (2)

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1 – 15 of 389 results
1

4-Isobutyl-alpha-methylphenylacetic acid, 99%

CAS: 15687-27-1 Molecular Formula: C13H18O2 Molecular Weight (g/mol): 206.29 MDL Number: MFCD00010393 InChI Key: HEFNNWSXXWATRW-UHFFFAOYNA-N Synonym: ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen PubChem CID: 3672 ChEBI: CHEBI:5855 IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

EDGE
PubChem CID 3672
CAS 15687-27-1
Molecular Weight (g/mol) 206.29
ChEBI CHEBI:5855
MDL Number MFCD00010393
SMILES CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
Synonym ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen
IUPAC Name 2-[4-(2-methylpropyl)phenyl]propanoic acid
InChI Key HEFNNWSXXWATRW-UHFFFAOYNA-N
Molecular Formula C13H18O2
2

alpha-Bromocinnamaldehyde, 98%

CAS: 5443-49-2 Molecular Formula: C9H7BrO Molecular Weight (g/mol): 211.058 MDL Number: MFCD00006965 InChI Key: WQRWNOKNRHCLHV-TWGQIWQCSA-N Synonym: alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo PubChem CID: 5369403 IUPAC Name: (Z)-2-bromo-3-phenylprop-2-enal SMILES: C1=CC=C(C=C1)C=C(C=O)Br

PubChem CID 5369403
CAS 5443-49-2
Molecular Weight (g/mol) 211.058
MDL Number MFCD00006965
SMILES C1=CC=C(C=C1)C=C(C=O)Br
Synonym alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo
IUPAC Name (Z)-2-bromo-3-phenylprop-2-enal
InChI Key WQRWNOKNRHCLHV-TWGQIWQCSA-N
Molecular Formula C9H7BrO
3

alpha-Methylcinnamic acid, 99%

CAS: 1199-77-5 Molecular Formula: C10H10O2 Molecular Weight (g/mol): 162.19 MDL Number: MFCD00002652 InChI Key: XNCRUNXWPDJHGV-BQYQJAHWSA-N Synonym: alpha-methylcinnamic acid,2-methyl-3-phenylacrylic acid,2e-2-methyl-3-phenylprop-2-enoic acid,a-methylcinnamic acid,2e-2-methyl-3-phenylacrylic acid,.alpha.-methylcinnamic acid,e-2-methyl-3-phenylacrylic acid,2-propenoic acid, 2-methyl-3-phenyl,alpha-methyl cinnamic acid,e-2-methyl-3-phenylprop-2-enoic acid PubChem CID: 637817 IUPAC Name: (E)-2-methyl-3-phenylprop-2-enoic acid SMILES: C\C(=C/C1=CC=CC=C1)C(O)=O

PubChem CID 637817
CAS 1199-77-5
Molecular Weight (g/mol) 162.19
MDL Number MFCD00002652
SMILES C\C(=C/C1=CC=CC=C1)C(O)=O
Synonym alpha-methylcinnamic acid,2-methyl-3-phenylacrylic acid,2e-2-methyl-3-phenylprop-2-enoic acid,a-methylcinnamic acid,2e-2-methyl-3-phenylacrylic acid,.alpha.-methylcinnamic acid,e-2-methyl-3-phenylacrylic acid,2-propenoic acid, 2-methyl-3-phenyl,alpha-methyl cinnamic acid,e-2-methyl-3-phenylprop-2-enoic acid
IUPAC Name (E)-2-methyl-3-phenylprop-2-enoic acid
InChI Key XNCRUNXWPDJHGV-BQYQJAHWSA-N
Molecular Formula C10H10O2
4

Dihydrocoumarin, 99%

CAS: 119-84-6 Molecular Formula: C9H8O2 Molecular Weight (g/mol): 148.161 MDL Number: MFCD00006881 InChI Key: VMUXSMXIQBNMGZ-UHFFFAOYSA-N Synonym: dihydrocoumarin,3,4-dihydrocoumarin,hydrocoumarin,chroman-2-one,benzodihydropyrone,melilotin,melilotol,2-chromanone,1,2-benzodihydropyrone,melilotic lactone PubChem CID: 660 ChEBI: CHEBI:16151 IUPAC Name: 3,4-dihydrochromen-2-one SMILES: C1CC(=O)OC2=CC=CC=C21

EDGE
PubChem CID 660
CAS 119-84-6
Molecular Weight (g/mol) 148.161
ChEBI CHEBI:16151
MDL Number MFCD00006881
SMILES C1CC(=O)OC2=CC=CC=C21
Synonym dihydrocoumarin,3,4-dihydrocoumarin,hydrocoumarin,chroman-2-one,benzodihydropyrone,melilotin,melilotol,2-chromanone,1,2-benzodihydropyrone,melilotic lactone
IUPAC Name 3,4-dihydrochromen-2-one
InChI Key VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Molecular Formula C9H8O2
5

alpha-Methylcinnamaldehyde, predominantly (E), 97%

CAS: 101-39-3 Molecular Formula: C10H10O Molecular Weight (g/mol): 146.19 MDL Number: MFCD00006976 InChI Key: VLUMOWNVWOXZAU-CLFYSBASSA-N Synonym: alpha-methylcinnamaldehyde,a-methylcinnamaldehyde,2-propenal, 2-methyl-3-phenyl,2-methyl-3-phenylprop-2-enal,e-2-methyl-3-phenylpropenal,2-methyl-3-phenylacrylaldehyde,e-2-methyl-3-phenylacrylaldehyde,2-methyl-3-phenyl-2-propenal,2-methyl-3-phenylacrolein,alpha-methyl-trans-cinnamaldehyde PubChem CID: 5372813 SMILES: C\C(C=O)=C\C1=CC=CC=C1

PubChem CID 5372813
CAS 101-39-3
Molecular Weight (g/mol) 146.19
MDL Number MFCD00006976
SMILES C\C(C=O)=C\C1=CC=CC=C1
Synonym alpha-methylcinnamaldehyde,a-methylcinnamaldehyde,2-propenal, 2-methyl-3-phenyl,2-methyl-3-phenylprop-2-enal,e-2-methyl-3-phenylpropenal,2-methyl-3-phenylacrylaldehyde,e-2-methyl-3-phenylacrylaldehyde,2-methyl-3-phenyl-2-propenal,2-methyl-3-phenylacrolein,alpha-methyl-trans-cinnamaldehyde
InChI Key VLUMOWNVWOXZAU-CLFYSBASSA-N
Molecular Formula C10H10O
6

4-Chloro-alpha-methylphenylacetic acid, 97%

CAS: 938-95-4 Molecular Formula: C9H9ClO2 Molecular Weight (g/mol): 184.619 MDL Number: MFCD00044670 InChI Key: YOZILQVNIWNPFP-UHFFFAOYSA-N Synonym: 2-4-chlorophenyl propanoic acid,4-chloro-alpha-methylphenylacetic acid,dl-2-4-chlorophenyl propan-oic acid,dl-p-chloro-.alpha.-methylphenylacetic acid,benzeneacetic acid, 4-chloro-.alpha.-methyl,dl-2-4-chlorophenyl propanoic acid,2-4-chloro-phenyl-propionic acid,dl-4-chloro-alpha-methylphenylacetic acid,?-p-chlorohydratropic acid,4-chloro methylphenylacetic acid PubChem CID: 102525 IUPAC Name: 2-(4-chlorophenyl)propanoic acid SMILES: CC(C1=CC=C(C=C1)Cl)C(=O)O

PubChem CID 102525
CAS 938-95-4
Molecular Weight (g/mol) 184.619
MDL Number MFCD00044670
SMILES CC(C1=CC=C(C=C1)Cl)C(=O)O
Synonym 2-4-chlorophenyl propanoic acid,4-chloro-alpha-methylphenylacetic acid,dl-2-4-chlorophenyl propan-oic acid,dl-p-chloro-.alpha.-methylphenylacetic acid,benzeneacetic acid, 4-chloro-.alpha.-methyl,dl-2-4-chlorophenyl propanoic acid,2-4-chloro-phenyl-propionic acid,dl-4-chloro-alpha-methylphenylacetic acid,?-p-chlorohydratropic acid,4-chloro methylphenylacetic acid
IUPAC Name 2-(4-chlorophenyl)propanoic acid
InChI Key YOZILQVNIWNPFP-UHFFFAOYSA-N
Molecular Formula C9H9ClO2
7

4-Methylumbelliferone, 97%

CAS: 90-33-5 Molecular Formula: C10H8O3 Molecular Weight (g/mol): 176.17 MDL Number: MFCD00006866 InChI Key: HSHNITRMYYLLCV-UHFFFAOYSA-N Synonym: 4-methylumbelliferone,hymecromone,7-hydroxy-4-methylcoumarin,imecromone,7-hydroxy-4-methyl-2h-chromen-2-one,cholestil,mendiaxon,4-methyl-7-hydroxycoumarin,beta-methylumbelliferone,bilcolic PubChem CID: 5280567 ChEBI: CHEBI:17224 IUPAC Name: 7-hydroxy-4-methylchromen-2-one SMILES: CC1=CC(=O)OC2=CC(O)=CC=C12

EDGE
PubChem CID 5280567
CAS 90-33-5
Molecular Weight (g/mol) 176.17
ChEBI CHEBI:17224
MDL Number MFCD00006866
SMILES CC1=CC(=O)OC2=CC(O)=CC=C12
Synonym 4-methylumbelliferone,hymecromone,7-hydroxy-4-methylcoumarin,imecromone,7-hydroxy-4-methyl-2h-chromen-2-one,cholestil,mendiaxon,4-methyl-7-hydroxycoumarin,beta-methylumbelliferone,bilcolic
IUPAC Name 7-hydroxy-4-methylchromen-2-one
InChI Key HSHNITRMYYLLCV-UHFFFAOYSA-N
Molecular Formula C10H8O3
9

Curcumin, 95% (total curcuminoid content), from Turmeric rhizome

CAS: 458-37-7 Molecular Formula: C21H20O6 Molecular Weight (g/mol): 368.39 MDL Number: MFCD00008365 InChI Key: ZIUSSTSXXLLKKK-KOBPDPAPSA-N Synonym: curcumin,diferuloylmethane,natural yellow 3,turmeric yellow,turmeric,curcuma,kacha haldi,gelbwurz,halad,curcumin i PubChem CID: 969516 ChEBI: CHEBI:3962 IUPAC Name: (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione SMILES: COC1=CC(\C=C\C(\O)=C\C(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

PubChem CID 969516
CAS 458-37-7
Molecular Weight (g/mol) 368.39
ChEBI CHEBI:3962
MDL Number MFCD00008365
SMILES COC1=CC(\C=C\C(\O)=C\C(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O
Synonym curcumin,diferuloylmethane,natural yellow 3,turmeric yellow,turmeric,curcuma,kacha haldi,gelbwurz,halad,curcumin i
IUPAC Name (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
InChI Key ZIUSSTSXXLLKKK-KOBPDPAPSA-N
Molecular Formula C21H20O6
10

3',4',5,7-Tetrahydroxyflavone, 97%

CAS: 491-70-3 Molecular Formula: C15H10O6 Molecular Weight (g/mol): 286.239 MDL Number: MFCD00017309 InChI Key: IQPNAANSBPBGFQ-UHFFFAOYSA-N Synonym: luteolin,3',4',5,7-tetrahydroxyflavone,2-3,4-dihydroxyphenyl-5,7-dihydroxy-4h-chromen-4-one,digitoflavone,luteolol,flacitran,luteoline,weld lake,cyanidenon 1470,salifazide PubChem CID: 5280445 ChEBI: CHEBI:15864 IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O

PubChem CID 5280445
CAS 491-70-3
Molecular Weight (g/mol) 286.239
ChEBI CHEBI:15864
MDL Number MFCD00017309
SMILES C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
Synonym luteolin,3',4',5,7-tetrahydroxyflavone,2-3,4-dihydroxyphenyl-5,7-dihydroxy-4h-chromen-4-one,digitoflavone,luteolol,flacitran,luteoline,weld lake,cyanidenon 1470,salifazide
IUPAC Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
InChI Key IQPNAANSBPBGFQ-UHFFFAOYSA-N
Molecular Formula C15H10O6
11

Quercetin dihydrate, 97%

CAS: 6151-25-3 Molecular Formula: C15H14O9 Molecular Weight (g/mol): 338.27 MDL Number: MFCD00149487 InChI Key: GMGIWEZSKCNYSW-UHFFFAOYSA-N Synonym: quercetin dihydrate,2-3,4-dihydroxyphenyl-3,5,7-trihydroxy-4h-chromen-4-one dihydrate,quercetine dihydrate,quercetin, dihydrate,ccris 3304,3,3',4',5,7-pentahydroxyflavone dihydrate,quercetin dihydrate sophoretin,flavone, 3,3',4',5,7-pentahydroxy-, dihydrate,dsstox_cid_1219,2-3,4-dihydroxyphenyl-3,5,7-trihydroxy-4h-1-benzopyran-4-one dihydrate PubChem CID: 5284452 IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrate SMILES: O.O.OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C(O)=C2)=C1

PubChem CID 5284452
CAS 6151-25-3
Molecular Weight (g/mol) 338.27
MDL Number MFCD00149487
SMILES O.O.OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C(O)=C2)=C1
Synonym quercetin dihydrate,2-3,4-dihydroxyphenyl-3,5,7-trihydroxy-4h-chromen-4-one dihydrate,quercetine dihydrate,quercetin, dihydrate,ccris 3304,3,3',4',5,7-pentahydroxyflavone dihydrate,quercetin dihydrate sophoretin,flavone, 3,3',4',5,7-pentahydroxy-, dihydrate,dsstox_cid_1219,2-3,4-dihydroxyphenyl-3,5,7-trihydroxy-4h-1-benzopyran-4-one dihydrate
IUPAC Name 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;dihydrate
InChI Key GMGIWEZSKCNYSW-UHFFFAOYSA-N
Molecular Formula C15H14O9
12

4',5,7-Trihydroxyflavone, 97%

CAS: 520-36-5 Molecular Formula: C15H10O5 Molecular Weight (g/mol): 270.24 MDL Number: MFCD00006831 InChI Key: KZNIFHPLKGYRTM-UHFFFAOYSA-N Synonym: apigenin,5,7-dihydroxy-2-4-hydroxyphenyl-4h-chromen-4-one,chamomile,spigenin,versulin,apigenol,4',5,7-trihydroxyflavone,apigenine,c.i. natural yellow 1,5,7,4'-trihydroxyflavone PubChem CID: 5280443 ChEBI: CHEBI:18388 IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one SMILES: OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

PubChem CID 5280443
CAS 520-36-5
Molecular Weight (g/mol) 270.24
ChEBI CHEBI:18388
MDL Number MFCD00006831
SMILES OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
Synonym apigenin,5,7-dihydroxy-2-4-hydroxyphenyl-4h-chromen-4-one,chamomile,spigenin,versulin,apigenol,4',5,7-trihydroxyflavone,apigenine,c.i. natural yellow 1,5,7,4'-trihydroxyflavone
IUPAC Name 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
InChI Key KZNIFHPLKGYRTM-UHFFFAOYSA-N
Molecular Formula C15H10O5
13

7-Methoxycoumarin, 98+%

CAS: 531-59-9 Molecular Formula: C10H8O3 Molecular Weight (g/mol): 176.171 MDL Number: MFCD00006876 InChI Key: LIIALPBMIOVAHH-UHFFFAOYSA-N Synonym: 7-methoxycoumarin,herniarin,ayapanin,methylumbelliferone,7-methoxy-2h-chromen-2-one,herniarine,7-methoxy-2h-1-benzopyran-2-one,2h-1-benzopyran-2-one, 7-methoxy,coumarin, 7-methoxy,methoxycourmarin, 7 PubChem CID: 10748 ChEBI: CHEBI:5679 IUPAC Name: 7-methoxychromen-2-one SMILES: COC1=CC2=C(C=C1)C=CC(=O)O2

PubChem CID 10748
CAS 531-59-9
Molecular Weight (g/mol) 176.171
ChEBI CHEBI:5679
MDL Number MFCD00006876
SMILES COC1=CC2=C(C=C1)C=CC(=O)O2
Synonym 7-methoxycoumarin,herniarin,ayapanin,methylumbelliferone,7-methoxy-2h-chromen-2-one,herniarine,7-methoxy-2h-1-benzopyran-2-one,2h-1-benzopyran-2-one, 7-methoxy,coumarin, 7-methoxy,methoxycourmarin, 7
IUPAC Name 7-methoxychromen-2-one
InChI Key LIIALPBMIOVAHH-UHFFFAOYSA-N
Molecular Formula C10H8O3
14

4-Methylumbelliferyl phosphate, 99%

CAS: 3368-04-5 MDL Number: MFCD00016969

CAS 3368-04-5
MDL Number MFCD00016969
15

trans-Cinnamaldehyde, 98+%

CAS: 14371-10-9 Molecular Formula: C9H8O Molecular Weight (g/mol): 132.16 MDL Number: MFCD00007000 InChI Key: KJPRLNWUNMBNBZ-QPJJXVBHSA-N Synonym: cinnamaldehyde,trans-cinnamaldehyde,cinnamic aldehyde,e-cinnamaldehyde,cinnamal,3-phenylacrylaldehyde,zimtaldehyde,cinnamylaldehyde,3-phenylpropenal,2e-3-phenylprop-2-enal PubChem CID: 637511 ChEBI: CHEBI:16731 SMILES: O=C\C=C\C1=CC=CC=C1

PubChem CID 637511
CAS 14371-10-9
Molecular Weight (g/mol) 132.16
ChEBI CHEBI:16731
MDL Number MFCD00007000
SMILES O=C\C=C\C1=CC=CC=C1
Synonym cinnamaldehyde,trans-cinnamaldehyde,cinnamic aldehyde,e-cinnamaldehyde,cinnamal,3-phenylacrylaldehyde,zimtaldehyde,cinnamylaldehyde,3-phenylpropenal,2e-3-phenylprop-2-enal
InChI Key KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Molecular Formula C9H8O