Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000547

Phytochemical name: Methyl 4-methoxybenzoate

Synonymous chemical names:
methyl p-methoxybenzoate, methyl p-anisate, methyl anisate

External chemical identifiers:
CID:CID_8499, ChEMBL:CHEMBL1762668, ChEBI:CHEBI:86903, ZINC:ZINC000000087933, FDASRS:2MFL7873W9, SureChEMBL:SCHEMBL231243, MolPort-000-690-489

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Chemical structure information

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

InChI:
InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3

InChIKey:
DDIZAANNODHTRB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))C=O)OC

Functional groups:
cC(=O)OC, cOC

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP011431, MSBNK-EPA-ENTACT_AGILENT002481, MSBNK-EPA-ENTACT_AGILENT002482

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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: -0.359

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Chemical structure download