2-[2-(4-chlorophenoxy)acetamido]benzoic acid

• ChemBase ID: 4837
• Molecular Formular: C15H12ClNO4
• Molecular Mass: 305.71308
• Monoisotopic Mass: 305.04548555
• SMILES: C(=O)(O)c1c(cccc1)NC(=O)COc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: LXSDGQYDSDIUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenoxy)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(4-chlorophenoxy)acetamido]benzoic acid
• Synonyms: 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID; 2-[2-(4-chlorophenoxy)acetamido]benzoic acid

Database IDs

• MDL Number: MFCD00732910
• PubChem SID: 99443656; 160968269
• PubChem CID: 708990

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.555254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.700992
• LogD (pH = 7.4): 0.28134832
• Log P: 3.6394873
• Molar Refractivity: 78.9441 cm^3
• Polarizability: 29.725607 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.5
• LOG S: -4.35
• Solubility (Water): 1.37e-02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.198

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07185

Drug information: experimental