6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one

C23H16N2O7 — CID 10071443

IUPAC6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H16N2O7/c1-31-18-9-4-15(5-10-18)22(27)16-6-11-19-21(12-16)32-23(28)24(19)13-20(26)14-2-7-17(8-3-14)25(29)30/h2-12H,13H2,1H3
InChIKeyFBRHVLFYGRVNQT-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.63
Rot. Bonds7

About 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one

6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 10071443) has the molecular formula C23H16N2O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID10071443
Molecular FormulaC23H16N2O7
Molecular Weight432.39 g/mol
Exact Mass432.10
IUPAC Name6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3CC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H16N2O7/c1-31-18-9-4-15(5-10-18)22(27)16-6-11-19-21(12-16)32-23(28)24(19)13-20(26)14-2-7-17(8-3-14)25(29)30/h2-12H,13H2,1H3
InChIKeyFBRHVLFYGRVNQT-UHFFFAOYSA-N
XLogP3.63
TPSA121.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-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

N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60606022
6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 19259809
3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259684
3-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-6-(4-methoxybenzoyl)-1,3-benzoxazol-2-one
CID 10809921
3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorobenzoyl)-1,3-benzoxazol-2-one
CID 10389998
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 2728228
(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55374488
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60520576

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one (CID 10071443) is 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one is COc1ccc(C(=O)c2ccc3c(c2)oc(=O)n3CC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is FBRHVLFYGRVNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O7/c1-31-18-9-4-15(5-10-18)22(27)16-6-11-19-21(12-16)32-23(28)24(19)13-20(26)14-2-7-17(8-3-14)25(29)30/h2-12H,13H2,1H3.
What are the key properties of 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one?
6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 432.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 10071443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).