4-chloro-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide

• ChemBase ID: 798032
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: c1(c(cc(cc1)Cl)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C17H18ClNO3/c1-21-14-6-3-12(4-7-14)9-10-19-17(20)15-8-5-13(18)11-16(15)22-2/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: UQDHBQGJXWZFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 4-chloro-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
• Synonyms: 4-Chloro-2-methoxy-N-[2-(4-methoxy-phenyl)-ethyl]-benzamide

Database IDs

• CAS Number: 885279-88-9

CALCULATED PROPERTIES

• Acid pKa: 13.923105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3493986
• LogD (pH = 7.4): 3.3493986
• Log P: 3.3493986
• Molar Refractivity: 87.1319 cm^3
• Polarizability: 33.354553 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%