2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid

C16H14ClNO3 — CID 2931787

IUPAC2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,20,21)
InChIKeyMFRRYUANCCWHLC-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.48
Rot. Bonds6

About 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid

2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid (PubChem CID 2931787) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid
PubChem CID2931787
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid
SMILESO=C(CC(Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,20,21)
InChIKeyMFRRYUANCCWHLC-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid (CID 2931787) is 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid is O=C(CC(Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid?
The InChIKey is MFRRYUANCCWHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,20,21).
What are the key properties of 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid?
2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid has a molecular weight of 303.75 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 2931787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).