2-{4-[3-ethoxy-2-(ethoxycarbonyl)-2-methyl-3-oxopropyl]phenyl}acetic acid

• ChemBase ID: 167019
• Molecular Formular: C17H22O6
• Molecular Mass: 322.35298
• Monoisotopic Mass: 322.14163842
• SMILES: c1cc(ccc1CC(=O)O)CC(C(=O)OCC)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C17H22O6/c1-4-22-15(20)17(3,16(21)23-5-2)11-13-8-6-12(7-9-13)10-14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,18,19)
• InChIKey: XYAHFKQDELAIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-ethoxy-2-(ethoxycarbonyl)-2-methyl-3-oxopropyl]phenyl}acetic acid
• IUPAC Traditional name: {4-[3-ethoxy-2-(ethoxycarbonyl)-2-methyl-3-oxopropyl]phenyl}acetic acid
• Synonyms: 2-(4-Carboxymethyl-benzyl)-2-methyl-malonic Acid Diethyl Ester; 2-[[4-(Carboxymethyl)phenyl]methyl]-2-methyl-propanedioic Acid 1,3-Diethyl Ester; 4-(2,2-Dicarboethoxy-propyl)phenylacetic Acid

Database IDs

• CAS Number: 223123-57-7
• PubChem SID: 162261152
• PubChem CID: 10782073

CALCULATED PROPERTIES

• Acid pKa: 3.8807468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3651502
• LogD (pH = 7.4): -0.23402351
• Log P: 2.9894083
• Molar Refractivity: 83.1023 cm^3
• Polarizability: 32.679184 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide; Ethanol; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 77-78°C