diethyl (2-oxo-4-phenylbutyl)phosphonate

• ChemBase ID: 74940
• Molecular Formular: C14H21O4P
• Molecular Mass: 284.287901
• Monoisotopic Mass: 284.11774578
• SMILES: P(=O)(OCC)(OCC)CC(=O)CCc1ccccc1
• Canonical SMILES: CCOP(=O)(CC(=O)CCc1ccccc1)OCC
• InChI: InChI=1S/C14H21O4P/c1-3-17-19(16,18-4-2)12-14(15)11-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
• InChIKey: OPUBZGIAZKLPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2-oxo-4-phenylbutyl)phosphonate
• IUPAC Traditional name: diethyl 2-oxo-4-phenylbutylphosphonate
• Synonyms: Diethyl(2-oxo-4-phenylbutyl)phosphonate

Database IDs

• MDL Number: MFCD01312221
• PubChem SID: 162039858
• PubChem CID: 580740

CALCULATED PROPERTIES

• Acid pKa: 10.099946
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8417313
• LogD (pH = 7.4): 2.840878
• Log P: 2.8417423
• Molar Refractivity: 74.9698 cm^3
• Polarizability: 29.812935 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true