Summary

IMPPAT Phytochemical identifier: IMPHY012496

Phytochemical name: Benzyl 2,6-dimethoxybenzoate

Synonymous chemical names:
benzyl 2,6-dimethoxybenzoate

External chemical identifiers:
CID:370912, ChEMBL:CHEMBL491794, ZINC:ZINC000001629268, MolPort-000-674-731

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Chemical structure information

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

InChI:
InChI=1S/C16H16O4/c1-18-13-9-6-10-14(19-2)15(13)16(17)20-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3

InChIKey:
PKIYLOACOOWBCU-UHFFFAOYSA-N

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

Functional groups:
cC(=O)OC, 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: -0.264

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Chemical structure download