Summary

IMPPAT Phytochemical identifier: IMPHY004117

Phytochemical name: Benzyl cinnamate

Synonymous chemical names:
benzyl cinnamate, benzyl cinnamate*, benzyl-cinnamate, benzylcinnamate

External chemical identifiers:
CID:5273469, ChEMBL:CHEMBL361197, ChEBI:146174, ZINC:ZINC000012358883, FDASRS:V67O3RO97U, SureChEMBL:SCHEMBL43212, MolPort-003-928-292

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Chemical structure information

SMILES:
O=C(/C=C/c1ccccc1)OCc1ccccc1

InChI:
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+

InChIKey:
NGHOLYJTSCBCGC-VAWYXSNFSA-N

DeepSMILES:
O=C/C=C/cccccc6))))))))OCcccccc6

Functional groups:
c/C=C/C(=O)OC

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.057

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Chemical structure download