N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide

• ChemBase ID: 249528
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: C(NC(=O)CCl)(c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C17H18ClNO3/c1-21-14-7-3-12(4-8-14)17(19-16(20)11-18)13-5-9-15(22-2)10-6-13/h3-10,17H,11H2,1-2H3,(H,19,20)
• InChIKey: HZJCCFDHIZXGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide
• Synonyms: N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide

Database IDs

• CAS Number: 28230-40-2
• MDL Number: MFCD06655879
• PubChem SID: 164305438
• PubChem CID: 4962456

CALCULATED PROPERTIES

• Acid pKa: 10.612588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9240994
• LogD (pH = 7.4): 2.9238665
• Log P: 2.9241023
• Molar Refractivity: 85.9376 cm^3
• Polarizability: 33.508358 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%