N-(3-chloro-4-methoxyphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 229036
• Molecular Formular: C17H16ClNO5
• Molecular Mass: 349.76564
• Monoisotopic Mass: 349.0717003
• SMILES: c1(cc(NC(=O)COc2c(cc(C=O)cc2)OC)ccc1OC)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C17H16ClNO5/c1-22-14-6-4-12(8-13(14)18)19-17(21)10-24-15-5-3-11(9-20)7-16(15)23-2/h3-9H,10H2,1-2H3,(H,19,21)
• InChIKey: ICXPATROUSZUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N-(3-Chloro-4-methoxy-phenyl)-2-(4-formyl-2-methoxy-phenoxy)-acetamide

Database IDs

• MDL Number: MFCD03653058
• PubChem SID: 164284946
• PubChem CID: 2215548

CALCULATED PROPERTIES

• Acid pKa: 12.633927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7290642
• LogD (pH = 7.4): 2.7290618
• Log P: 2.7290642
• Molar Refractivity: 91.1983 cm^3
• Polarizability: 34.364285 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%