CHEBI:87732 - 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one
ChEBI ID CHEBI:87732
Definition A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C19H16O4
Net Charge 0
Average Mass 308.329
Monoisotopic Mass 308.10486
InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
InChIKey PJVWKTKQMONHTI-UHFFFAOYSA-N
SMILES C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O
ChEBI Ontology
Outgoing 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732) is a benzenes (CHEBI:22712)
4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732) is a hydroxycoumarin (CHEBI:37912)
4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732) is a methyl ketone (CHEBI:51867)
Incoming (R)-warfarin (CHEBI:87737) is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732)
(S)-warfarin (CHEBI:87738) is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one (CHEBI:87732)
IUPAC Name
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
Synonyms Sources
(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine ChEBI
1-(4'-hydroxy-3'-coumarinyl)-1-phenyl-3-butanone ChEBI
2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)- ChEBI
3-(1'-phenyl-2'-acetylethyl)-4-hydroxycoumarin ChEBI
3-(acetonylbenzyl)-4-hydroxycoumarin ChEBI
3-(α-acetonylbenzyl)-4-hydroxycoumarin ChEBI
3-(alpha-phenyl-beta-acetylaethyl)-4-hydroxycumarin ChEBI
3-(α-phenyl-β-acetylethyl)-4-hydroxycoumarin ChEBI
4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin ChEBI
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one IUPAC
4-hydroxy-3-(3-oxo-1-phenylbutyl)coumarin ChEBI
Last Modified
07 November 2023
General Comment
2023-11-07 This is the entry for material with unspecified stereochemistry. There are separate entries for the racemic mixture (warfarin) and its individual enantiomers (R)- and (S)-warfarin.