diethyl [3-chloro-3-(4-chlorophenyl)-1-hydroxyprop-2-en-1-yl]phosphonate

• ChemBase ID: 83860
• Molecular Formular: C13H17Cl2O4P
• Molecular Mass: 339.151441
• Monoisotopic Mass: 338.02415101
• SMILES: P(=O)(C(/C=C(/c1ccc(cc1)Cl)\Cl)O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(/C=C(/c1ccc(cc1)Cl)\Cl)O)OCC
• InChI: InChI=1S/C13H17Cl2O4P/c1-3-18-20(17,19-4-2)13(16)9-12(15)10-5-7-11(14)8-6-10/h5-9,13,16H,3-4H2,1-2H3
• InChIKey: SMPMXJWZKBAUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [3-chloro-3-(4-chlorophenyl)-1-hydroxyprop-2-en-1-yl]phosphonate
• IUPAC Traditional name: diethyl 3-chloro-3-(4-chlorophenyl)-1-hydroxyprop-2-en-1-ylphosphonate
• Synonyms: diethyl [3-chloro-3-(4-chlorophenyl)-1-hydroxyallyl]phosphonate

Database IDs

• MDL Number: MFCD00180191
• PubChem SID: 162070977
• PubChem CID: 5709354

CALCULATED PROPERTIES

• Acid pKa: 11.968229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0848172
• LogD (pH = 7.4): 3.0848057
• Log P: 3.0848174
• Molar Refractivity: 81.5867 cm^3
• Polarizability: 32.143536 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true