4-[2-(2-methylphenyl)-2-oxoethyl]benzamide

• ChemBase ID: 101712
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: C(=O)(c1c(C)cccc1)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(c1ccccc1C)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H15NO2/c1-11-4-2-3-5-14(11)15(18)10-12-6-8-13(9-7-12)16(17)19/h2-9H,10H2,1H3,(H2,17,19)
• InChIKey: BYZXRHYXMQRUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methylphenyl)-2-oxoethyl]benzamide
• IUPAC Traditional name: 4-[2-(2-methylphenyl)-2-oxoethyl]benzamide
• Synonyms: 4-[2-(2-methylphenyl)-2-oxoethyl]benzamide

Database IDs

• CAS Number: 465514-82-3
• MDL Number: MFCD03783551
• PubChem SID: 162087607
• PubChem CID: 2824054

CALCULATED PROPERTIES

• Acid pKa: 14.054927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7292948
• LogD (pH = 7.4): 2.7292948
• Log P: 2.7292948
• Molar Refractivity: 75.3023 cm^3
• Polarizability: 28.251387 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%