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

• ChemBase ID: 79735
• Molecular Formular: C13H17BrClO4P
• Molecular Mass: 383.602441
• Monoisotopic Mass: 381.97363533
• SMILES: P(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)OCC
• InChI: InChI=1S/C13H17BrClO4P/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: NDYNANDUTQNCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204885
• PubChem SID: 162044498
• PubChem CID: 5708569

CALCULATED PROPERTIES

• Acid pKa: 11.968206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2923748
• LogD (pH = 7.4): 3.2923632
• Log P: 3.2923748
• Molar Refractivity: 84.4047 cm^3
• Polarizability: 33.127697 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true