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

C31H22N2O6 — CID 126183479

IUPAC[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C31H22N2O6/c1-38-24-17-13-20(14-18-24)28-19-26(25-9-5-6-10-27(25)32-28)31(35)39-30(29(34)21-7-3-2-4-8-21)22-11-15-23(16-12-22)33(36)37/h2-19,30H,1H3/t30-/m1/s1
InChIKeyDKWVIJNOFRKUGJ-SSEXGKCCSA-N
MW518.53 g/mol
LogP6.60
Rot. Bonds8

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

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 126183479) has the molecular formula C31H22N2O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID126183479
Molecular FormulaC31H22N2O6
Molecular Weight518.53 g/mol
Exact Mass518.15
IUPAC Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C31H22N2O6/c1-38-24-17-13-20(14-18-24)28-19-26(25-9-5-6-10-27(25)32-28)31(35)39-30(29(34)21-7-3-2-4-8-21)22-11-15-23(16-12-22)33(36)37/h2-19,30H,1H3/t30-/m1/s1
InChIKeyDKWVIJNOFRKUGJ-SSEXGKCCSA-N
XLogP6.60
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 56.60
H-Bond Donors ≤ 50
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

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 126178158
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2407466
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 126187868
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 4638333
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126185534
[(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-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 126183479) is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is DKWVIJNOFRKUGJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H22N2O6/c1-38-24-17-13-20(14-18-24)28-19-26(25-9-5-6-10-27(25)32-28)31(35)39-30(29(34)21-7-3-2-4-8-21)22-11-15-23(16-12-22)33(36)37/h2-19,30H,1H3/t30-/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 518.53 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 126183479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).