Summary

IMPPAT Phytochemical identifier: IMPHY004339

Phytochemical name: 3-Phenylpropyl cinnamate

Synonymous chemical names:
3-phenylpropyl cinnamate, phenylpropyl cinnamate, phenylpropyl-cinnamate

External chemical identifiers:
CID:5320530, ChEBI:174491, ZINC:ZINC000001851016, FDASRS:F0Q8B0FS94, SureChEMBL:SCHEMBL1532424, MolPort-003-708-258

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Chemical structure information

SMILES:
O=C(/C=C/c1ccccc1)OCCCc1ccccc1

InChI:
InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+

InChIKey:
LYRAHIUDQRJGGZ-BUHFOSPRSA-N

DeepSMILES:
O=C/C=C/cccccc6))))))))OCCCcccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)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: 0.163

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Chemical structure download