Summary

IMPPAT Phytochemical identifier: IMPHY016969

Phytochemical name: 3-Methoxy-1-phenylpropan-1-one

Synonymous chemical names:
β-methoxypropiophenone

External chemical identifiers:
CID:10942788, ZINC:ZINC000040448382, SureChEMBL:SCHEMBL1697056

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Chemical structure information

SMILES:
COCCC(=O)c1ccccc1

InChI:
InChI=1S/C10H12O2/c1-12-8-7-10(11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey:
MZBFZHPHBGPWDT-UHFFFAOYSA-N

DeepSMILES:
COCCC=O)cccccc6

Functional groups:
COC, cC(C)=O

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.518

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Chemical structure download