diethyl (4,4-diethoxy-1-phenylbutan-2-yl)phosphonate

• ChemBase ID: 74919
• Molecular Formular: C18H31O5P
• Molecular Mass: 358.409501
• Monoisotopic Mass: 358.19091072
• SMILES: P(=O)(OCC)(OCC)C(CC(OCC)OCC)Cc1ccccc1
• Canonical SMILES: CCOP(=O)(C(Cc1ccccc1)CC(OCC)OCC)OCC
• InChI: InChI=1S/C18H31O5P/c1-5-20-18(21-6-2)15-17(14-16-12-10-9-11-13-16)24(19,22-7-3)23-8-4/h9-13,17-18H,5-8,14-15H2,1-4H3
• InChIKey: YTUGDFXSYQEFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (4,4-diethoxy-1-phenylbutan-2-yl)phosphonate
• IUPAC Traditional name: diethyl 4,4-diethoxy-1-phenylbutan-2-ylphosphonate
• Synonyms: Diethyl [3,3diethoxy-1-(phenylmethyl)propyl]phosphonate

Database IDs

• MDL Number: MFCD01872490
• PubChem SID: 162039837
• PubChem CID: 2773701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.59912
• LogD (pH = 7.4): 3.59912
• Log P: 3.59912
• Molar Refractivity: 95.6988 cm^3
• Polarizability: 38.48702 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true