[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

C29H26FN3O4 — CID 29405110

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc1
InChIInChI=1S/C29H26FN3O4/c1-3-33(4-2)28(35)20-11-15-22(16-12-20)31-27(34)18-37-29(36)24-17-26(19-9-13-21(30)14-10-19)32-25-8-6-5-7-23(24)25/h5-17H,3-4,18H2,1-2H3,(H,31,34)
InChIKeyBDTWTGCJADGWIR-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.32
Rot. Bonds8

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 29405110) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID29405110
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc1
InChIInChI=1S/C29H26FN3O4/c1-3-33(4-2)28(35)20-11-15-22(16-12-20)31-27(34)18-37-29(36)24-17-26(19-9-13-21(30)14-10-19)32-25-8-6-5-7-23(24)25/h5-17H,3-4,18H2,1-2H3,(H,31,34)
InChIKeyBDTWTGCJADGWIR-UHFFFAOYSA-N
XLogP5.32
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(diethylcarbamoyl)anilino]-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-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
N-(4-fluorophenyl)-2-[2-(4-methylphenyl)quinolin-4-yl]oxyacetamide
CID 46298901
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780535
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 35832298
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16958742
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2369162
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2092256
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7777347

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 29405110) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is BDTWTGCJADGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-3-33(4-2)28(35)20-11-15-22(16-12-20)31-27(34)18-37-29(36)24-17-26(19-9-13-21(30)14-10-19)32-25-8-6-5-7-23(24)25/h5-17H,3-4,18H2,1-2H3,(H,31,34).
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 499.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 29405110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).