Compound: ACENOCOUMAROL
SMILES: O=[N+]([O-])c1ccc(C(c2c(=O)oc3ccccc3c2O)CC(=O)C)cc1
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Synonyms: ACENOCOUMAROL, 152-72-7, Acenocoumarin, Nicoumalone, Sintrom, Nitrowarfarin, Nitrovarfarian, Sinthrome, Acenocumarol, Nicumalon, Sinkumar, Sincoumar, Ascumar, Syntrom, Zotil, Acenokumarin, Sinthrom, Sintroma, Acenocoumarolum, Acenocumarolo, Mini-sintrom, Acenocumarolum, Nitrophenylacetylethyl-4-hydroxycoumarine, Minisintrom, 3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin, 3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin, 3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin, DTXSID2022541, 4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one, 3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin, 3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one, NSC-760052, I6WP63U32H, 4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one, G-23,350, G23350, DTXCID802541, CHEBI:53766, 4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-chromen-2-one, 4-Hydroxy-3-[1-(4-Nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one, Coumarin, 3-(alpha-acetonyl-p-nitrobenzyl)-4-hydroxy-, Mini Sintrom, 4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)chromen-2-one, (+-)-Acenocoumarol, RefChem:551472, B01AA07, 205-807-3, Syncoumar, Syncumar, Trombostop, Acenocoumarolum [INN-Latin], Acitrom, Acenocoumarol [INN], G-23350, G 23350, MFCD00137816, Acenocoumarol (INN), Neositron, 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-, (+/-)-ACENOCOUMARIN, C19H15NO6, MLS000539171, SMR000162652, Acenokumarin [Czech], Acenocumarolo [DCIT], 2H-1-Benzopyran-2-one, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-, Mini-sintrom (TN), HSDB 3201, EINECS 205-807-3, UNII-I6WP63U32H, Acenocoumarol [INN:BAN:NF], NCGC00016414-01, CAS-152-72-7, Prestwick_773, Opera_ID_1500, Prestwick0_000110, Prestwick1_000110, Prestwick2_000110, Prestwick3_000110, ACENOCOUMAROL [MI], 3-(a-acetonyl-p-nitrobenzyl)-4-hydroxycoumarin, ACENOCOUMAROL [HSDB], SCHEMBL33543, BSPBio_000100, AB-014/25000129, MLS001074461, ACENOCOUMAROL [MART.], SPBio_002039, ACENOCOUMAROL [WHO-DD], BPBio1_000110, CHEMBL397420, GTPL9015, orb1296137, SCHEMBL1477562, SCHEMBL29454369, DTXSID00991186, Acenocoumarol, >=98% (HPLC), HMS1568E22, HMS2095E22, HMS2232P20, HMS3372J11, HMS3713F17, Pharmakon1600-01502411, HY-B1014, MSK10990, Tox21_110430, EBC-26701, NSC760052, AKOS015962123, Tox21_110430_1, AB03786, AB07575, AB07577, CCG-213077, CS-4527, DB01418, NSC 760052, NCGC00179658-01, NCGC00179658-04, AS-56473, DA-50125, SY237552, A3186, AB00513804, NS00041335, D07064, T70324, AB00513804_02, AB00527557-09, EN300-18472689, F827551, Q304088, SR-01000678252, 3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxy-coumarin, SR-01000678252-3, 3-(.alpha.-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin, 3-(.alpha.-Acetonyl-p-nitrophenyl)-4-hydroxycoumarin, BRD-A65051990-001-03-8, BRD-A65051990-001-12-9, 3-(.alpha.-Acetonyl-p-nitrobenzyl)-4-hydroxy-coumarin, 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-2-one, Coumarin, 3-(.alpha.-acetonyl-p-nitrobenzyl)-4-hydroxy-, 3-(.ALPHA.-ACETONYL-P-NITROBENZYL)-4-HYDROXYCOUMARIN, 3-(.alpha.-p-Nitrophenyl-.beta.-acetylethyl)-4-hydroxycoumarin, 2-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-4H-1-benzopyran-4-one, 3-(.alpha.-(4-Nitrophenyl)-.beta.-acetylethyl)-4-hydroxycoumarin, 3-(.alpha.-(p-Nitrophenol)-.beta.-acetylethyl)-4-hydroxycoumarin, 4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one #, Acenocoumarol, United States Pharmacopeia (USP) Reference Standard
Theoretical properties:
molecular_formula: C19H15NO6
molecular_weight: 353.3 g/mol
exact_mass: 353.08993720 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystals
color: Crystals
odor: Odorless
melting_point: 196-199
solubility: practically insoluble
Descriptions:
pubchem: 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.
chebi: A hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group.
chembl: ACENOCOUMAROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Acenocoumarol is an anticoagulant that functions as a vitamin K antagonist (like warfarin). It is a derivative of coumarin and is generic, so is marketed under many brand names worldwide.