methyl 2-(2-phenylacetamido)benzoate

• ChemBase ID: 276762
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(c(NC(=O)Cc2ccccc2)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C16H15NO3/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)
• InChIKey: DGQTYMKCRDJXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-phenylacetamido)benzoate
• IUPAC Traditional name: methyl 2-(2-phenylacetamido)benzoate
• Synonyms: methyl 2-(2-phenylacetamido)benzoate

Database IDs

• MDL Number: MFCD00032216
• PubChem SID: 164332672
• PubChem CID: 307343

CALCULATED PROPERTIES

• Acid pKa: 12.280838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.698773
• LogD (pH = 7.4): 3.6987674
• Log P: 3.698773
• Molar Refractivity: 77.6682 cm^3
• Polarizability: 29.218786 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.137

Product Information

• Purity: 95%