Acenocoumarol
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
Molecular Identity
Acenocoumarol
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
PubChem CID: 54676537
Acenocoumarol is a hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group. It has a role as an anticoagulant and an EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is a C-nitro compound, a hydroxycoumarin and a methyl ketone.
2D Structure
Properties
C19H15NO6
Molecular Formula
353.30
Molecular Weight
g/mol
353.0899
Exact Mass
Da
2.5
XLogP
Drug-like (Lipinski: < 5)
109
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
614
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)OIsomeric SMILES
SMILES: CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)OSynonyms(20)
ACENOCOUMAROL152-72-7AcenocoumarinNicoumaloneSintromNitrowarfarinNitrovarfarianSinthromeAcenocumarolNicumalonSincoumarSinkumarAscumarSyntromZotil
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Acenocoumarol
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