2-chloro-N-(4-{[6-(2,4-dichlorophenoxy)hexyl]oxy}phenyl)acetamide

• ChemBase ID: 84129
• Molecular Formular: C20H22Cl3NO3
• Molecular Mass: 430.75258
• Monoisotopic Mass: 429.06652661
• SMILES: N(c1ccc(cc1)OCCCCCCOc1c(cc(cc1)Cl)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)OCCCCCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C20H22Cl3NO3/c21-14-20(25)24-16-6-8-17(9-7-16)26-11-3-1-2-4-12-27-19-10-5-15(22)13-18(19)23/h5-10,13H,1-4,11-12,14H2,(H,24,25)
• InChIKey: DZQBMRUGZVIUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-{[6-(2,4-dichlorophenoxy)hexyl]oxy}phenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-{[6-(2,4-dichlorophenoxy)hexyl]oxy}phenyl)acetamide
• Synonyms: N1-(4-{[6-(2,4-dichlorophenoxy)hexyl]oxy}phenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00662282
• PubChem SID: 162071245
• PubChem CID: 2781495

CALCULATED PROPERTIES

• Acid pKa: 13.959614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9092274
• LogD (pH = 7.4): 5.9092274
• Log P: 5.9092274
• Molar Refractivity: 111.0112 cm^3
• Polarizability: 42.831184 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false