Summary

IMPPAT Phytochemical identifier: IMPHY009755

Phytochemical name: Benzyl phenylacetate

Synonymous chemical names:
benzyl phenylacetate

External chemical identifiers:
CID:60999, ChEMBL:CHEMBL1303827, ChEBI:174169, ZINC:ZINC000000394557, FDASRS:A7LDA0CIWF, SureChEMBL:SCHEMBL361779, MolPort-001-790-367

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Chemical structure information

SMILES:
O=C(Cc1ccccc1)OCc1ccccc1

InChI:
InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey:
MIYFJEKZLFWKLZ-UHFFFAOYSA-N

DeepSMILES:
O=CCcccccc6)))))))OCcccccc6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OCc1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCCC1)OCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: -0.348

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Chemical structure download