2-chloro-N-[(4-methoxyphenyl)(phenyl)methyl]acetamide

• ChemBase ID: 247220
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: C(NC(=O)CCl)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: ClCC(=O)NC(c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H16ClNO2/c1-20-14-9-7-13(8-10-14)16(18-15(19)11-17)12-5-3-2-4-6-12/h2-10,16H,11H2,1H3,(H,18,19)
• InChIKey: NVBWYMIKMJSMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-methoxyphenyl)(phenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-methoxyphenyl)(phenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(4-methoxyphenyl)(phenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD06655403
• PubChem SID: 164303130
• PubChem CID: 4962019

CALCULATED PROPERTIES

• Acid pKa: 10.763348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0817714
• LogD (pH = 7.4): 3.0816069
• Log P: 3.0817735
• Molar Refractivity: 79.4744 cm^3
• Polarizability: 30.982016 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%