[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C25H18N2O5 — CID 19132559

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H18N2O5/c1-16-23(25(29)32-15-22(28)17-11-13-19(14-12-17)27(30)31)20-9-5-6-10-21(20)26-24(16)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyHJEOHIHYWZDDJD-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.16
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 19132559) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID19132559
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H18N2O5/c1-16-23(25(29)32-15-22(28)17-11-13-19(14-12-17)27(30)31)20-9-5-6-10-21(20)26-24(16)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyHJEOHIHYWZDDJD-UHFFFAOYSA-N
XLogP5.16
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.16
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

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2243963
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3617479
[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23904985
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3571453
(2-benzamido-2-oxoethyl) 3-methyl-2-phenylquinoline-4-carboxylate
CID 41499799
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
CID 3110866
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2401989
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 5024169
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532315
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991
[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
CID 4689787
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 19132559) is [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is HJEOHIHYWZDDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-16-23(25(29)32-15-22(28)17-11-13-19(14-12-17)27(30)31)20-9-5-6-10-21(20)26-24(16)18-7-3-2-4-8-18/h2-14H,15H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 19132559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).