IUPAC name
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
SMILES
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=O
Compound class
Anticoagulants; Antithrombotic Agents; Blood and Blood Forming Organs; Vitamin K Antagonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors;
Therapeutic area
For the treatment and prevention of thromboembolic diseases. More specifically, it is indicated for the for the prevention of cerebral embolism, deep vein thrombosis, pulmonary embolism, thromboembolism in infarction and transient ischemic attacks. It is used for the treatment of deep vein thrombosis and myocardial infarction.
Common name
Acenocoumarol
IUPAC name
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
SMILES
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC=C2OC1=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
FORMULA
C19H15NO6
Common name
Acenocoumarol
IUPAC name
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
Molecular weight
353.325
clogP
3.290
clogS
-5.097
HBond Acceptor
6
HBond Donor
1
Total Polar Surface Area
119.32
Number of Rings
3
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00098 | acetaldehyde |
|
CC=O | 0.0182 |
| FDBF00556 | 4-hydroxy-3-methyl-chromen-2-one |
|
o1c2c(c(c(c1=O)C)O)cccc2 | 0.0014 |
| FDBF00557 | 4-hydroxychromen-2-one |
|
o1c2c(c(cc1=O)O)cccc2 | 0.0014 |
| FDBF00738 | butan-2-one |
|
O=C(C)CC | 0.0021 |
| FDBF00779 | nitrobenzene |
|
O=N(=O)c1ccccc1 | 0.0134 |
| FDBF01003 | acetone |
|
CC(=O)C | 0.0021 |
| FDBF01587 | 3-ethyl-4-hydroxy-chromen-2-one |
|
C(C)c1c(=O)oc2c(c1O)cccc2 | 0.0007 |
| FDBF03011 | 1-methyl-4-nitro-benzene |
|
O=N(=O)c1ccc(cc1)C | 0.0007 |
| FDBF03012 | 1-ethyl-4-nitro-benzene |
|
O=N(=O)c1ccc(cc1)CC | 0.0003 |
