1,3-diethyl 2-{[4-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)phenyl]methyl}-2-methylpropanedioate

• ChemBase ID: 167333
• Molecular Formular: C23H32O8
• Molecular Mass: 436.49538
• Monoisotopic Mass: 436.20971798
• SMILES: c1cc(ccc1C(C(=O)OCC)(C(=O)OCC)C)CC(C(=O)OCC)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)C(C(=O)OCC)(C(=O)OCC)C)C
• InChI: InChI=1S/C23H32O8/c1-7-28-18(24)22(5,19(25)29-8-2)15-16-11-13-17(14-12-16)23(6,20(26)30-9-3)21(27)31-10-4/h11-14H,7-10,15H2,1-6H3
• InChIKey: XEZLAQPYROJCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[4-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)phenyl]methyl}-2-methylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[4-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)phenyl]methyl}-2-methylpropanedioate
• Synonyms: 2-[4-(2,2-Bis-ethoxycarbonyl-propyl)-phenyl]-2-methyl Malonic Acid Diethyl Ester; [[4-[2-Ethoxy-1-(ethoxycarbonyl)-1-methyl-2-oxoethyl]phenyl]methyl]methyl-propanedioic Acid Diethyl Ester; Diethyl 2-[4-(2,2-Dicarboethoxypropyl)phenyl]-2-methyl Malonate

Database IDs

• CAS Number: 189287-72-7
• PubChem SID: 162261466
• PubChem CID: 10741576

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2855053
• LogD (pH = 7.4): 4.2855053
• Log P: 4.2855053
• Molar Refractivity: 112.9304 cm^3
• Polarizability: 44.756287 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate
• Apperance: Colorless Oil