bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate

C27H17N3O10 — CID 3110866

IUPACbis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
SMILESO=C(COC(=O)c1cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H17N3O10/c31-24(16-5-9-18(10-6-16)29(35)36)14-39-26(33)21-13-23(28-22-4-2-1-3-20(21)22)27(34)40-15-25(32)17-7-11-19(12-8-17)30(37)38/h1-13H,14-15H2
InChIKeyCAIVARPXBZXGBM-UHFFFAOYSA-N
MW543.44 g/mol
LogP4.13
Rot. Bonds10

About bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate

bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate (PubChem CID 3110866) has the molecular formula C27H17N3O10 and a molecular weight of 543.44 g/mol. Its IUPAC name is bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
PubChem CID3110866
Molecular FormulaC27H17N3O10
Molecular Weight543.44 g/mol
Exact Mass543.09
IUPAC Namebis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
SMILESO=C(COC(=O)c1cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H17N3O10/c31-24(16-5-9-18(10-6-16)29(35)36)14-39-26(33)21-13-23(28-22-4-2-1-3-20(21)22)27(34)40-15-25(32)17-7-11-19(12-8-17)30(37)38/h1-13H,14-15H2
InChIKeyCAIVARPXBZXGBM-UHFFFAOYSA-N
XLogP4.13
TPSA185.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1347036
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009930
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[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
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate?
The IUPAC name of bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate (CID 3110866) is bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate.
What is the SMILES notation for bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate?
The canonical SMILES for bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate is O=C(COC(=O)c1cc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate?
The InChIKey is CAIVARPXBZXGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O10/c31-24(16-5-9-18(10-6-16)29(35)36)14-39-26(33)21-13-23(28-22-4-2-1-3-20(21)22)27(34)40-15-25(32)17-7-11-19(12-8-17)30(37)38/h1-13H,14-15H2.
What are the key properties of bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate?
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate has a molecular weight of 543.44 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate is sourced from PubChem (CID 3110866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).