N-[(5-benzoyl-2-hydroxyphenyl)methyl]-2-chloroacetamide

• ChemBase ID: 16678
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: c1(C(=O)c2ccccc2)cc(c(cc1)O)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1cc(ccc1O)C(=O)c1ccccc1
• InChI: InChI=1S/C16H14ClNO3/c17-9-15(20)18-10-13-8-12(6-7-14(13)19)16(21)11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,18,20)
• InChIKey: LFHJJWCZXLADLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-benzoyl-2-hydroxyphenyl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-[(5-benzoyl-2-hydroxyphenyl)methyl]-2-chloroacetamide
• Synonyms: N-(5-Benzoyl-2-hydroxy-benzyl)-2-chloro-acetamide

Database IDs

• MDL Number: MFCD02018896
• PubChem SID: 160979985
• PubChem CID: 1075642

CALCULATED PROPERTIES

• Acid pKa: 7.55028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.607168
• LogD (pH = 7.4): 2.38074
• Log P: 2.6109924
• Molar Refractivity: 81.2848 cm^3
• Polarizability: 31.14216 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false