[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate

C31H21BrN4O6 — CID 23993278

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C31H21BrN4O6/c32-24-16-20(36(40)41)14-15-27(24)34-29(37)18-42-31(39)22-11-5-7-13-26(22)35-30(38)23-17-28(19-8-2-1-3-9-19)33-25-12-6-4-10-21(23)25/h1-17H,18H2,(H,34,37)(H,35,38)
InChIKeyKUHNSFVFGFXTRE-UHFFFAOYSA-N
MW625.44 g/mol
LogP6.62
Rot. Bonds8

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate (PubChem CID 23993278) has the molecular formula C31H21BrN4O6 and a molecular weight of 625.44 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate
PubChem CID23993278
Molecular FormulaC31H21BrN4O6
Molecular Weight625.44 g/mol
Exact Mass624.06
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C31H21BrN4O6/c32-24-16-20(36(40)41)14-15-27(24)34-29(37)18-42-31(39)22-11-5-7-13-26(22)35-30(38)23-17-28(19-8-2-1-3-9-19)33-25-12-6-4-10-21(23)25/h1-17H,18H2,(H,34,37)(H,35,38)
InChIKeyKUHNSFVFGFXTRE-UHFFFAOYSA-N
XLogP6.62
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.44
LogP ≤ 56.62
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-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2357065
N'-(2,4-dinitrophenyl)-2-phenylquinoline-4-carbohydrazide
CID 3403486
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4988574
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 3978971
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)quinoline-4-carboxamide
CID 4196930
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
(2-morpholin-4-yl-2-oxoethyl) 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate
CID 23828684
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23913495

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate (CID 23993278) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate is O=C(COC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate?
The InChIKey is KUHNSFVFGFXTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN4O6/c32-24-16-20(36(40)41)14-15-27(24)34-29(37)18-42-31(39)22-11-5-7-13-26(22)35-30(38)23-17-28(19-8-2-1-3-9-19)33-25-12-6-4-10-21(23)25/h1-17H,18H2,(H,34,37)(H,35,38).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate has a molecular weight of 625.44 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(2-phenylquinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 23993278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).