Summary

IMPPAT Phytochemical identifier: IMPHY006451

Phytochemical name: 4-Methoxycinnamaldehyde

Synonymous chemical names:
4-methoxy cinnamaldehyde, 4-methoxycinnamaldehyde, me ether-3-(4-hydroxyphenyl)-2-propenal, p-methoxycinnamaldehyde

External chemical identifiers:
CID:641294, ChEMBL:CHEMBL452173, ZINC:ZINC000001531852, FDASRS:54098389BL, SureChEMBL:SCHEMBL514958, MolPort-001-787-544

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Chemical structure information

SMILES:
COc1ccc(cc1)/C=C/C=O

InChI:
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+

InChIKey:
AXCXHFKZHDEKTP-NSCUHMNNSA-N

DeepSMILES:
COcccccc6))/C=C/C=O

Functional groups:
c/C=C/C=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.673

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Chemical structure download