Summary

IMPPAT Phytochemical identifier: IMPHY017285

Phytochemical name: Benzene, (2-methoxy-1-propenyl)-

Synonymous chemical names:
2-methoxy-1 -phenyl-1 -propene, 2-methoxy-1 -phenylprop-1-ene

External chemical identifiers:
CID:3701966, SureChEMBL:SCHEMBL7990626

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Chemical structure information

SMILES:
COC(=Cc1ccccc1)C

InChI:
InChI=1S/C10H12O/c1-9(11-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3

InChIKey:
NYXONXCTWDTZDP-UHFFFAOYSA-N

DeepSMILES:
COC=Ccccccc6)))))))C

Functional groups:
cC=C(C)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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.113

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Chemical structure download