perchloric acid diethyl [3-chloro-3-(4-chlorophenyl)-1-(dimethylamino)prop-2-en-1-yl]phosphonate

• ChemBase ID: 79733
• Molecular Formular: C15H23Cl3NO7P
• Molecular Mass: 466.678381
• Monoisotopic Mass: 465.02777175
• SMILES: P(=O)(OCC)(OCC)C(N(C)C)/C=C(/c1ccc(cc1)Cl)\Cl.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.CCOP(=O)(C(N(C)C)/C=C(/c1ccc(cc1)Cl)\Cl)OCC
• InChI: InChI=1S/C15H22Cl2NO3P.ClHO4/c1-5-20-22(19,21-6-2)15(18(3)4)11-14(17)12-7-9-13(16)10-8-12;2-1(3,4)5/h7-11,15H,5-6H2,1-4H3;(H,2,3,4,5)
• InChIKey: GKIUMRHHCOYULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: perchloric acid diethyl [3-chloro-3-(4-chlorophenyl)-1-(dimethylamino)prop-2-en-1-yl]phosphonate
• IUPAC Traditional name: perchloric acid diethyl 3-chloro-3-(4-chlorophenyl)-1-(dimethylamino)prop-2-en-1-ylphosphonate
• Synonyms: diethyl [3-chloro-3-(4-chlorophenyl)-1-(dimethylamino)allyl]phosphonate perchlorate

Database IDs

• MDL Number: MFCD00204880
• PubChem SID: 162044496
• PubChem CID: 5708567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5195227
• LogD (pH = 7.4): 3.7732131
• Log P: 3.7776299
• Molar Refractivity: 93.3135 cm^3
• Polarizability: 36.663063 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true