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

• ChemBase ID: 245822
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1(c(NC(=O)COc2ccc(cc2)C)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)COc1ccc(cc1)C
• InChI: InChI=1S/C16H15NO4/c1-11-6-8-12(9-7-11)21-10-15(18)17-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: LRDLJPISQQAXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylphenoxy)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(4-methylphenoxy)acetamido]benzoic acid
• Synonyms: 2-[2-(4-methylphenoxy)acetamido]benzoic acid

Database IDs

• MDL Number: MFCD00745997
• PubChem SID: 164301732
• PubChem CID: 3604786

CALCULATED PROPERTIES

• Acid pKa: 3.555254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6103687
• LogD (pH = 7.4): 0.19072504
• Log P: 3.5488641
• Molar Refractivity: 79.1805 cm^3
• Polarizability: 29.581676 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.844

Product Information

• Purity: 95%