2-[(acetyloxy)methyl]-4-(4-bromo-2-chlorophenyl)-2-acetamidobutyl acetate

• ChemBase ID: 162145
• Molecular Formular: C17H21BrClNO5
• Molecular Mass: 434.70934
• Monoisotopic Mass: 433.02916246
• SMILES: c1c(ccc(c1Cl)CCC(COC(=O)C)(COC(=O)C)NC(=O)C)Br
• Canonical SMILES: CC(=O)NC(CCc1ccc(cc1Cl)Br)(COC(=O)C)COC(=O)C
• InChI: InChI=1S/C17H21BrClNO5/c1-11(21)20-17(9-24-12(2)22,10-25-13(3)23)7-6-14-4-5-15(18)8-16(14)19/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,21)
• InChIKey: QQLOJBSRJXZSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(acetyloxy)methyl]-4-(4-bromo-2-chlorophenyl)-2-acetamidobutyl acetate
• IUPAC Traditional name: 2-[(acetyloxy)methyl]-4-(4-bromo-2-chlorophenyl)-2-acetamidobutyl acetate
• Synonyms: N-[1,1-Bis[(acetyloxy)methyl]-3-(4-bromo-2-chlorophenyl)propyl]acetamide

Database IDs

• CAS Number: 951238-23-6
• PubChem SID: 162256280
• PubChem CID: 16752105

CALCULATED PROPERTIES

• Acid pKa: 11.7013235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.50947
• LogD (pH = 7.4): 2.5094514
• Log P: 2.5094707
• Molar Refractivity: 96.2062 cm^3
• Polarizability: 38.18523 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate