[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

C26H20FN3O5 — CID 16958742

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c([N+](=O)[O-])cc1C
InChIInChI=1S/C26H20FN3O5/c1-15-11-23(24(30(33)34)12-16(15)2)29-25(31)14-35-26(32)20-13-22(17-7-9-18(27)10-8-17)28-21-6-4-3-5-19(20)21/h3-13H,14H2,1-2H3,(H,29,31)
InChIKeySIEBDWURZPOUAY-UHFFFAOYSA-N
MW473.46 g/mol
LogP5.36
Rot. Bonds6

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 16958742) has the molecular formula C26H20FN3O5 and a molecular weight of 473.46 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID16958742
Molecular FormulaC26H20FN3O5
Molecular Weight473.46 g/mol
Exact Mass473.14
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c([N+](=O)[O-])cc1C
InChIInChI=1S/C26H20FN3O5/c1-15-11-23(24(30(33)34)12-16(15)2)29-25(31)14-35-26(32)20-13-22(17-7-9-18(27)10-8-17)28-21-6-4-3-5-19(20)21/h3-13H,14H2,1-2H3,(H,29,31)
InChIKeySIEBDWURZPOUAY-UHFFFAOYSA-N
XLogP5.36
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.36
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'}

Analyze [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23932754
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2357065
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4988574
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 35832298
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 29405110
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780535

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 16958742) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is Cc1cc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is SIEBDWURZPOUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O5/c1-15-11-23(24(30(33)34)12-16(15)2)29-25(31)14-35-26(32)20-13-22(17-7-9-18(27)10-8-17)28-21-6-4-3-5-19(20)21/h3-13H,14H2,1-2H3,(H,29,31).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 473.46 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16958742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).