Summary

IMPPAT Phytochemical identifier: IMPHY017127

Phytochemical name: Methyl 4-formylbenzoate

Synonymous chemical names:
benzoic acid,4-formyl-,methyl ester

External chemical identifiers:
CID:15294, ChEMBL:CHEMBL1607943, ZINC:ZINC000000016592, FDASRS:NH766742VV, SureChEMBL:SCHEMBL79533, MolPort-000-677-625

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Chemical structure information

SMILES:
COC(=O)c1ccc(cc1)C=O

InChI:
InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3

InChIKey:
FEIOASZZURHTHB-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6))C=O

Functional groups:
cC(=O)OC, cC=O

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.009

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Chemical structure download