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

C24H16N2O6 — CID 4638333

IUPAC[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C24H16N2O6/c27-21-14-19(18-8-4-5-9-20(18)25-21)24(29)32-23(22(28)15-6-2-1-3-7-15)16-10-12-17(13-11-16)26(30)31/h1-14,23H,(H,25,27)
InChIKeyXGMOWJCKYIMRCP-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.22
Rot. Bonds6

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

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 4638333) has the molecular formula C24H16N2O6 and a molecular weight of 428.40 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID4638333
Molecular FormulaC24H16N2O6
Molecular Weight428.40 g/mol
Exact Mass428.10
IUPAC Name[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C24H16N2O6/c27-21-14-19(18-8-4-5-9-20(18)25-21)24(29)32-23(22(28)15-6-2-1-3-7-15)16-10-12-17(13-11-16)26(30)31/h1-14,23H,(H,25,27)
InChIKeyXGMOWJCKYIMRCP-UHFFFAOYSA-N
XLogP4.22
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
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

[(1S)-2-amino-2-oxo-1-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 51485480
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 126178158
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 126183479
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate
CID 126188399
[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7542193
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
CID 126183415
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
CID 126187785

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 4638333) is [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate is O=C(OC(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is XGMOWJCKYIMRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6/c27-21-14-19(18-8-4-5-9-20(18)25-21)24(29)32-23(22(28)15-6-2-1-3-7-15)16-10-12-17(13-11-16)26(30)31/h1-14,23H,(H,25,27).
What are the key properties of [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate?
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 428.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 4638333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).