Summary

IMPPAT Phytochemical identifier: IMPHY008008

Phytochemical name: 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene

Synonymous chemical names:
isochavibetol ethyl ether

External chemical identifiers:
CID:131752661, ZINC:ZINC000014589814

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Chemical structure information

SMILES:
CCOc1cc(/C=CC)ccc1OC

InChI:
InChI=1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3/b6-4-

InChIKey:
MEZOHEWMHLQBII-XQRVVYSFSA-N

DeepSMILES:
CCOccc/C=CC)))ccc6OC

Functional groups:
c/C=CC, cOC

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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: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.055

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Chemical structure download