Summary

IMPPAT Phytochemical identifier: IMPHY013979

Phytochemical name: 1-(4-Hydroxy-2-methoxyphenyl)ethanone

Synonymous chemical names:
resacetophenone-2-methyl ether (isopeonol)

External chemical identifiers:
CID:529402, ChEMBL:CHEMBL3039008, ZINC:ZINC000004166509, SureChEMBL:SCHEMBL1376231, MolPort-001-770-292

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Chemical structure information

SMILES:
COc1cc(O)ccc1C(=O)C

InChI:
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3

InChIKey:
XPHIPEXPAGCEBM-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6C=O)C

Functional groups:
cC(C)=O, cO, 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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.545

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Chemical structure download