[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate

C36H24N2O5 — CID 126024991

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)c2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H24N2O5/c39-35(28-13-11-25(12-14-28)24-7-3-1-4-8-24)23-43-36(40)29-17-20-33-32(21-29)31(26-9-5-2-6-10-26)22-34(37-33)27-15-18-30(19-16-27)38(41)42/h1-22H,23H2
InChIKeyLXIADIGPPFWSNO-UHFFFAOYSA-N
MW564.60 g/mol
LogP8.18
Rot. Bonds8

About [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate (PubChem CID 126024991) has the molecular formula C36H24N2O5 and a molecular weight of 564.60 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
PubChem CID126024991
Molecular FormulaC36H24N2O5
Molecular Weight564.60 g/mol
Exact Mass564.17
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)c2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C36H24N2O5/c39-35(28-13-11-25(12-14-28)24-7-3-1-4-8-24)23-43-36(40)29-17-20-33-32(21-29)31(26-9-5-2-6-10-26)22-34(37-33)27-15-18-30(19-16-27)38(41)42/h1-22H,23H2
InChIKeyLXIADIGPPFWSNO-UHFFFAOYSA-N
XLogP8.18
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate 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] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
CID 23764902
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
CID 2251155
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
CID 3110866
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)sulfonylbenzoate
CID 126183191
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
CID 4689787
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate (CID 126024991) is [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate is O=C(COC(=O)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)c2c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate?
The InChIKey is LXIADIGPPFWSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O5/c39-35(28-13-11-25(12-14-28)24-7-3-1-4-8-24)23-43-36(40)29-17-20-33-32(21-29)31(26-9-5-2-6-10-26)22-34(37-33)27-15-18-30(19-16-27)38(41)42/h1-22H,23H2.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate?
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate is sourced from PubChem (CID 126024991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).