Summary

IMPPAT Phytochemical identifier: IMPHY011030

Phytochemical name: Phenethyl cinnamate

Synonymous chemical names:
2-phenylethyl cinnamate, phenylethyl cinnamate

External chemical identifiers:
CID:5369459, ChEMBL:CHEMBL493921, ChEBI:174332, ZINC:ZINC000001747873, FDASRS:EY056ZZ9MG, SureChEMBL:SCHEMBL43631, MolPort-003-912-914

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Chemical structure information

SMILES:
O=C(/C=C/c1ccccc1)OCCc1ccccc1

InChI:
InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+

InChIKey:
MJQVZIANGRDJBT-VAWYXSNFSA-N

DeepSMILES:
O=C/C=C/cccccc6))))))))OCCcccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)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: 0.172

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Chemical structure download