Summary

IMPPAT Phytochemical identifier: IMPHY016648

Phytochemical name: Ethyl 4-bromo-3-phenylbut-2-enoate

Synonymous chemical names:
ethyl 4-bromo-3-phenylbut-2-enoate

External chemical identifiers:
CID:54310401

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Chemical structure information

SMILES:
BrCC(=CC(=O)OCC)c1ccccc1

InChI:
InChI=1S/C12H13BrO2/c1-2-15-12(14)8-11(9-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3

InChIKey:
SKLYBXIFWOUBAD-UHFFFAOYSA-N

DeepSMILES:
BrCC=CC=O)OCC)))))cccccc6

Functional groups:
CBr, cC(C)=CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: -0.015

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Chemical structure download