4-(chloromethyl)-N-(2-hydroxy-4-methylphenyl)benzamide

• ChemBase ID: 78827
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: N(c1ccc(cc1O)C)C(=O)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1ccc(cc1O)C
• InChI: InChI=1S/C15H14ClNO2/c1-10-2-7-13(14(18)8-10)17-15(19)12-5-3-11(9-16)4-6-12/h2-8,18H,9H2,1H3,(H,17,19)
• InChIKey: MGOAXFPMFQUXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(2-hydroxy-4-methylphenyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(2-hydroxy-4-methylphenyl)benzamide
• Synonyms: N1-(2-hydroxy-4-methylphenyl)-4-(chloromethyl)benzamide

Database IDs

• MDL Number: MFCD00275585
• PubChem SID: 162043590
• PubChem CID: 2774324

CALCULATED PROPERTIES

• Acid pKa: 8.863683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8620422
• LogD (pH = 7.4): 3.847649
• Log P: 3.8622289
• Molar Refractivity: 78.4805 cm^3
• Polarizability: 28.961555 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true