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

C19H15NO6 — CID 54676537

💊View drug profile → acenocoumarol
IUPAC4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
SMILESCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=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
InChIKeyVABCILAOYCMVPS-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.52
Rot. Bonds5

About 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one

4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one (PubChem CID 54676537) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
PubChem CID54676537
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
SMILESCC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=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
InChIKeyVABCILAOYCMVPS-UHFFFAOYSA-N
XLogP3.52
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-Acenocoumarol
CID 54699177
4-hydroxy-3-[3-(3-nitrophenoxy)propyl]-2H-chromen-2-one
CID 54688504
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
7-hydroxy-4-(4-nitrophenyl)-2H-chromen-2-one
CID 5682293
Nitrofarin
CID 54682134
Phenyl (p-nitrophenyl)acetate
CID 236386
2H-1-Benzopyran-2-one, 4-(acetyloxy)-3-(1-(4-nitrophenyl)-3-oxobutyl)-
CID 2825815
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-2H-chromen-2-one
CID 54680880
Ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate
CID 1295508
4-hydroxy-3-[1-(2-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
CID 54677754
6-Methyl-3-(4-nitrophenyl)chromen-2-one
CID 118724438
7-Hydroxy-8-methyl-4-(4-nitrophenyl)chromen-2-one
CID 145958824

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one (CID 54676537) is 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one is CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one?
The InChIKey is VABCILAOYCMVPS-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one?
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one has a molecular weight of 353.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one is sourced from PubChem (CID 54676537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).