[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate

C30H19ClN2O5 — CID 126178158

IUPAC[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C30H19ClN2O5/c31-22-14-10-19(11-15-22)27-18-25(24-8-4-5-9-26(24)32-27)30(35)38-29(28(34)20-6-2-1-3-7-20)21-12-16-23(17-13-21)33(36)37/h1-18,29H/t29-/m1/s1
InChIKeyCKCITPCIANOTGS-GDLZYMKVSA-N
MW522.94 g/mol
LogP7.24
Rot. Bonds7

About [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 126178158) has the molecular formula C30H19ClN2O5 and a molecular weight of 522.94 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID126178158
Molecular FormulaC30H19ClN2O5
Molecular Weight522.94 g/mol
Exact Mass522.10
IUPAC Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C30H19ClN2O5/c31-22-14-10-19(11-15-22)27-18-25(24-8-4-5-9-26(24)32-27)30(35)38-29(28(34)20-6-2-1-3-7-20)21-12-16-23(17-13-21)33(36)37/h1-18,29H/t29-/m1/s1
InChIKeyCKCITPCIANOTGS-GDLZYMKVSA-N
XLogP7.24
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 57.24
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'}

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Related Compounds

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 126183479
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126185534
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
CID 126187785
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 4638333
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate
CID 126189481
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126184022
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 126178158) is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate is O=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is CKCITPCIANOTGS-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H19ClN2O5/c31-22-14-10-19(11-15-22)27-18-25(24-8-4-5-9-26(24)32-27)30(35)38-29(28(34)20-6-2-1-3-7-20)21-12-16-23(17-13-21)33(36)37/h1-18,29H/t29-/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 522.94 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 126178158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).