Summary

IMPPAT Phytochemical identifier: IMPHY017752

Phytochemical name: Methyl 4-methoxysalicylate

Synonymous chemical names:
methyl 4-methoxy-salicylate

External chemical identifiers:
CID:79523, ChEMBL:CHEMBL502178, ZINC:ZINC000000388438, SureChEMBL:SCHEMBL294143, MolPort-001-770-614

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)C(=O)OC

InChI:
InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3

InChIKey:
ZICRWXFGZCVTBZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))C=O)OC

Functional groups:
cC(=O)OC, cO, 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: 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: 0.139

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Chemical structure download