2-(2-phenoxyacetamido)benzoic acid

• ChemBase ID: 245939
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(NC(=O)COc2ccccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)COc1ccccc1
• InChI: InChI=1S/C15H13NO4/c17-14(10-20-11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)
• InChIKey: RKNMVALGNSLQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyacetamido)benzoic acid
• IUPAC Traditional name: 2-(2-phenoxyacetamido)benzoic acid
• Synonyms: 2-(2-phenoxyacetamido)benzoic acid

Database IDs

• MDL Number: MFCD00663160
• PubChem SID: 164301849
• PubChem CID: 99325

CALCULATED PROPERTIES

• Acid pKa: 3.555254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0969473
• LogD (pH = 7.4): -0.32269636
• Log P: 3.0354426
• Molar Refractivity: 74.1393 cm^3
• Polarizability: 27.821589 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.345

Product Information

• Purity: 95%