Summary

IMPPAT Phytochemical identifier: IMPHY007689

Phytochemical name: Benzyl 2-hydroxy-6-methoxybenzoate

Synonymous chemical names:
benzyl 2-hydroxy-6-methoxybenzoate

External chemical identifiers:
CID:6430728, ChEMBL:CHEMBL451295

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Chemical structure information

SMILES:
COc1cccc(c1C(=O)OCc1ccccc1)O

InChI:
InChI=1S/C15H14O4/c1-18-13-9-5-8-12(16)14(13)15(17)19-10-11-6-3-2-4-7-11/h2-9,16H,10H2,1H3

InChIKey:
CGNJMCLXIMWKDY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6C=O)OCcccccc6))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)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: 0.051

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Chemical structure download