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

• ChemBase ID: 83867
• Molecular Formular: C16H26Cl2NO7P
• Molecular Mass: 446.259901
• Monoisotopic Mass: 445.08239417
• SMILES: P(=O)(OCC)(OCC)C(N(C)C)/C=C(/c1ccc(cc1)C)\Cl.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.CCOP(=O)(C(N(C)C)/C=C(/c1ccc(cc1)C)\Cl)OCC
• InChI: InChI=1S/C16H25ClNO3P.ClHO4/c1-6-20-22(19,21-7-2)16(18(4)5)12-15(17)14-10-8-13(3)9-11-14;2-1(3,4)5/h8-12,16H,6-7H2,1-5H3;(H,2,3,4,5)
• InChIKey: MQEJCBJUPPPPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203591
• PubChem SID: 162070984
• PubChem CID: 5709360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4447486
• LogD (pH = 7.4): 3.7085943
• Log P: 3.7132485
• Molar Refractivity: 93.5499 cm^3
• Polarizability: 36.52048 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true