Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006177

Phytochemical name: 4'-Methoxyacetophenone

Synonymous chemical names:
p-methoxyacetophenone, acetophenone (4-methoxy), 4’-methoxyacetophenone, p-methoxy acetophenone, 4’-methoxy-acetophenone

External chemical identifiers:
CID:CID_7476, ChEMBL:CHEMBL401912, ChEBI:CHEBI:86567, ZINC:ZINC000000157405, FDASRS:0IRH2BR587, SureChEMBL:SCHEMBL41285, MolPort-000-831-720

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Chemical structure information

SMILES:
COc1ccc(cc1)C(=O)C

InChI:
InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3

InChIKey:
NTPLXRHDUXRPNE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))C=O)C

Functional groups:
cC(C)=O, cOC

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP006341

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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: -0.475

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Chemical structure download