N-{3-acetyl-4-[3-(2-acetyl-4-butanamidophenoxy)-2-hydroxypropoxy]phenyl}butanamide

• ChemBase ID: 171103
• Molecular Formular: C27H34N2O7
• Molecular Mass: 498.56806
• Monoisotopic Mass: 498.23660144
• SMILES: c1c(ccc(c1C(=O)C)OCC(COc1ccc(cc1C(=O)C)NC(=O)CCC)O)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(COc1ccc(cc1C(=O)C)NC(=O)CCC)O
• InChI: InChI=1S/C27H34N2O7/c1-5-7-26(33)28-19-9-11-24(22(13-19)17(3)30)35-15-21(32)16-36-25-12-10-20(14-23(25)18(4)31)29-27(34)8-6-2/h9-14,21,32H,5-8,15-16H2,1-4H3,(H,28,33)(H,29,34)
• InChIKey: DSBONHQVMSZXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-acetyl-4-[3-(2-acetyl-4-butanamidophenoxy)-2-hydroxypropoxy]phenyl}butanamide
• IUPAC Traditional name: N-{3-acetyl-4-[3-(2-acetyl-4-butanamidophenoxy)-2-hydroxypropoxy]phenyl}butanamide
• Synonyms: N,N'-[(2-Hydroxypropane-1,3-diyl)bis[oxy(3-acetyl-1,4-phenylene)]]dibutanamide(Acebutolol Impurity)

Database IDs

• PubChem SID: 164227013
• PubChem CID: 71587977

CALCULATED PROPERTIES

• Rotatable Bonds: 14
• Lipinski's Rule of Five: true
• Acid pKa: 13.5095215
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.710214
• LogD (pH = 7.4): 2.7102137
• Log P: 2.710214
• Molar Refractivity: 138.0233 cm^3
• Polarizability: 52.054768 Å^3
• Polar Surface Area: 131.03 Å^2

DETAILS

Toronto Research Chemicals - H950830

Acebutolol (A123800) impurity.