1,5-diethyl 2-acetyl-3-[4-chloro(2H4)phenyl]pentanedioate

• ChemBase ID: 167297
• Molecular Formular: C17H21ClO5
• Molecular Mass: 340.79864
• Monoisotopic Mass: 340.10775145
• SMILES: c1c(ccc(c1)C(C(C(=O)C)C(=O)OCC)CC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CC(C(C(=O)OCC)C(=O)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClO5/c1-4-22-15(20)10-14(12-6-8-13(18)9-7-12)16(11(3)19)17(21)23-5-2/h6-9,14,16H,4-5,10H2,1-3H3
• InChIKey: QWZWIAJXDJOYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2-acetyl-3-[4-chloro(^2H₄)phenyl]pentanedioate
• IUPAC Traditional name: 1,5-diethyl 2-acetyl-3-[4-chloro(^2H₄)phenyl]pentanedioate
• Synonyms: 2-Acetyl-3-(4-chlorophenyl)pentanedioic Acid 1,5-Diethyl Ester-d4; Diethyl 2-Aceto-3-(4-chlorophenyl-d4)glutarate

Database IDs

• CAS Number: 1189724-35-3
• PubChem SID: 162261430
• PubChem CID: 46781277

CALCULATED PROPERTIES

• Acid pKa: 14.458502
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3739953
• LogD (pH = 7.4): 3.373995
• Log P: 3.140662
• Molar Refractivity: 86.4646 cm^3
• Polarizability: 34.118664 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol (Hot)
• Apperance: White Solid