N-(4-chloro-2-methoxyphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 229034
• Molecular Formular: C17H16ClNO5
• Molecular Mass: 349.76564
• Monoisotopic Mass: 349.0717003
• SMILES: N(c1c(cc(cc1)Cl)OC)C(=O)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1ccc(cc1OC)Cl
• InChI: InChI=1S/C17H16ClNO5/c1-22-15-8-12(18)4-5-13(15)19-17(21)10-24-14-6-3-11(9-20)7-16(14)23-2/h3-9H,10H2,1-2H3,(H,19,21)
• InChIKey: ZFSKNIXFCUVVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methoxyphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(4-chloro-2-methoxyphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N-(4-Chloro-2-methoxy-phenyl)-2-(4-formyl-2-methoxy-phenoxy)-acetamide

Database IDs

• MDL Number: MFCD03653052
• PubChem SID: 164284944
• PubChem CID: 2375934

CALCULATED PROPERTIES

• Acid pKa: 11.598175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.729064
• LogD (pH = 7.4): 2.729038
• Log P: 2.7290642
• Molar Refractivity: 91.1983 cm^3
• Polarizability: 34.34495 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%