3-(2-oxo-1,2-diphenylethoxy)propanoic acid

• ChemBase ID: 101801
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C(=O)(C(c1ccccc1)OCCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCOC(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16O4/c18-15(19)11-12-21-17(14-9-5-2-6-10-14)16(20)13-7-3-1-4-8-13/h1-10,17H,11-12H2,(H,18,19)
• InChIKey: GLPKRJMUMJUFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,2-diphenylethoxy)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-1,2-diphenylethoxy)propanoic acid
• Synonyms: 3-(2-oxo-1,2-diphenylethoxy)propanoic acid

Database IDs

• CAS Number: 879896-64-7
• MDL Number: MFCD08271965
• PubChem SID: 162086855
• PubChem CID: 18525937

CALCULATED PROPERTIES

• Acid pKa: 4.104879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5991098
• LogD (pH = 7.4): -0.087668605
• Log P: 3.0081973
• Molar Refractivity: 78.0561 cm^3
• Polarizability: 30.378159 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%