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

C25H17N3O7 — CID 3666143

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H17N3O7/c29-22(16-4-3-5-18(12-16)28(33)34)14-35-25(32)15-8-10-17(11-9-15)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)
InChIKeyBYSXYKBQOGZBIV-UHFFFAOYSA-N
MW471.43 g/mol
LogP3.73
Rot. Bonds7

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

[2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate (PubChem CID 3666143) has the molecular formula C25H17N3O7 and a molecular weight of 471.43 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
PubChem CID3666143
Molecular FormulaC25H17N3O7
Molecular Weight471.43 g/mol
Exact Mass471.11
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
SMILESO=C(COC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H17N3O7/c29-22(16-4-3-5-18(12-16)28(33)34)14-35-25(32)15-8-10-17(11-9-15)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)
InChIKeyBYSXYKBQOGZBIV-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'}

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
CID 1128714
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
CID 1128716
[2-(4-acetamidophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789495
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
phenacyl 2-oxo-1H-quinoline-4-carboxylate
CID 684408
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2489819
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761895
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-(3-nitrophenyl)-2-oxoethyl] 3-formamidobenzoate
CID 168652711
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16796671
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645364

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate (CID 3666143) is [2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate is O=C(COC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate?
The InChIKey is BYSXYKBQOGZBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O7/c29-22(16-4-3-5-18(12-16)28(33)34)14-35-25(32)15-8-10-17(11-9-15)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-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate?
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(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-(3-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 3666143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).