[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate

C25H17N3O7 — CID 1128716

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H17N3O7/c29-22(15-8-10-18(11-9-15)28(33)34)14-35-25(32)16-4-3-5-17(12-16)26-24(31)20-13-23(30)27-21-7-2-1-6-19(20)21/h1-13H,14H2,(H,26,31)(H,27,30)
InChIKeyWPOGRCXNJNMFCT-UHFFFAOYSA-N
MW471.43 g/mol
LogP3.73
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate (PubChem CID 1128716) has the molecular formula C25H17N3O7 and a molecular weight of 471.43 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
PubChem CID1128716
Molecular FormulaC25H17N3O7
Molecular Weight471.43 g/mol
Exact Mass471.11
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H17N3O7/c29-22(15-8-10-18(11-9-15)28(33)34)14-35-25(32)16-4-3-5-17(12-16)26-24(31)20-13-23(30)27-21-7-2-1-6-19(20)21/h1-13H,14H2,(H,26,31)(H,27,30)
InChIKeyWPOGRCXNJNMFCT-UHFFFAOYSA-N
XLogP3.73
TPSA148.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate 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

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
CID 1128714
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
CID 3666143
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1106704
phenacyl 2-oxo-1H-quinoline-4-carboxylate
CID 684408
[2-(4-acetamidophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789495
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
N-(4-carbamoylphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 8840546
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-oxo-1H-quinoline-4-carboxamide
CID 18290394
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761796
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16796671
N-[3-[(4-nitrophenyl)carbamoyl]phenyl]naphthalene-1-carboxamide
CID 34636674

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate (CID 1128716) is [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate is O=C(COC(=O)c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate?
The InChIKey is WPOGRCXNJNMFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O7/c29-22(15-8-10-18(11-9-15)28(33)34)14-35-25(32)16-4-3-5-17(12-16)26-24(31)20-13-23(30)27-21-7-2-1-6-19(20)21/h1-13H,14H2,(H,26,31)(H,27,30).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate has a molecular weight of 471.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 1128716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).