Molecule ID: 54676537

IUPAC Name: 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one

Description: The molecule 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.

SMILES: CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O

SELFIES: [C][C][=Branch1][C][=O][C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O]

InChI: InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 2.5