2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate

C25H22ClFN2O4 — CID 26166741

IUPAC2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C25H22ClFN2O4/c26-21-16-20(9-10-22(21)27)29-25(32)18-7-4-8-19(15-18)28-23(30)11-12-24(31)33-14-13-17-5-2-1-3-6-17/h1-10,15-16H,11-14H2,(H,28,30)(H,29,32)
InChIKeyJIPISQBQVGXEHL-UHFFFAOYSA-N
MW468.91 g/mol
LogP5.24
Rot. Bonds9

About 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate

2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate (PubChem CID 26166741) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate
PubChem CID26166741
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C25H22ClFN2O4/c26-21-16-20(9-10-22(21)27)29-25(32)18-7-4-8-19(15-18)28-23(30)11-12-24(31)33-14-13-17-5-2-1-3-6-17/h1-10,15-16H,11-14H2,(H,28,30)(H,29,32)
InChIKeyJIPISQBQVGXEHL-UHFFFAOYSA-N
XLogP5.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate 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

3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide
CID 43878146
N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-2-(2-phenylethoxy)benzamide
CID 26166889
3-(butanoylamino)-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166630
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
2-phenylethyl 4-[3-(furan-2-carbonylamino)anilino]-4-oxobutanoate
CID 26169071
2-phenylethyl 4-oxo-4-[3-(2-phenoxyethoxy)anilino]butanoate
CID 17123549
2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4946830
3-phenylpropyl 4-[3-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 28639431
N-(3-chloro-4-fluorophenyl)-3-phenylmethoxybenzamide
CID 1074686
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 4-oxo-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]butanoate
CID 28639227

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate (CID 26166741) is 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate?
The InChIKey is JIPISQBQVGXEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c26-21-16-20(9-10-22(21)27)29-25(32)18-7-4-8-19(15-18)28-23(30)11-12-24(31)33-14-13-17-5-2-1-3-6-17/h1-10,15-16H,11-14H2,(H,28,30)(H,29,32).
What are the key properties of 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate?
2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate has a molecular weight of 468.91 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 26166741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).