Summary

IMPPAT Phytochemical identifier: IMPHY003482

Phytochemical name: 4-Methoxybenzaldehyde

Synonymous chemical names:
4-methox ybenzaldeh yde, 4-methoxybenzaldehyde, anisaldehyde, anisaldehyde solution, anisic aldehyde, p-anisaldehyde, p-methoxybenzaldehyde, p‐anisaldehyde

External chemical identifiers:
CID:31244, ChEMBL:CHEMBL161598, ChEBI:28235, ZINC:ZINC000000157146, FDASRS:9PA5V6656V, SureChEMBL:SCHEMBL1100, MolPort-000-871-198

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Chemical structure information

SMILES:
COc1ccc(cc1)C=O

InChI:
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

InChIKey:
ZRSNZINYAWTAHE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))C=O

Functional groups:
cC=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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.082

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Chemical structure download