Summary

IMPPAT Phytochemical identifier: IMPHY007440

Phytochemical name: Phenyl 3-phenylprop-2-enoate

Synonymous chemical names:
phenyl cinnamate

External chemical identifiers:
CID:95152, SureChEMBL:SCHEMBL1055161

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Chemical structure information

SMILES:
O=C(Oc1ccccc1)C=Cc1ccccc1

InChI:
InChI=1S/C15H12O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H

InChIKey:
NBFNGRDFKUJVIN-UHFFFAOYSA-N

DeepSMILES:
O=COcccccc6)))))))C=Ccccccc6

Functional groups:
cC=CC(=O)Oc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)Oc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1

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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: -0.036

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Chemical structure download