[(5-acetyl-2-methoxyphenyl)methyl]tris(2-cyanoethyl)phosphanium chloride

• ChemBase ID: 80921
• Molecular Formular: C19H23ClN3O2P
• Molecular Mass: 391.831581
• Monoisotopic Mass: 391.1216413
• SMILES: N#CCC[P+](Cc1cc(ccc1OC)C(=O)C)(CCC#N)CCC#N.[Cl-]
• Canonical SMILES: COc1ccc(cc1C[P+](CCC#N)(CCC#N)CCC#N)C(=O)C.[Cl-]
• InChI: InChI=1S/C19H23N3O2P.ClH/c1-16(23)17-6-7-19(24-2)18(14-17)15-25(11-3-8-20,12-4-9-21)13-5-10-22;/h6-7,14H,3-5,11-13,15H2,1-2H3;1H/q+1;/p-1
• InChIKey: IWKCHAIPGUILLO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-acetyl-2-methoxyphenyl)methyl]tris(2-cyanoethyl)phosphanium chloride
• IUPAC Traditional name: [(5-acetyl-2-methoxyphenyl)methyl]tris(2-cyanoethyl)phosphanium chloride
• Synonyms: (5-acetyl-2-methoxybenzyl)[tri(2-cyanoethyl)]phosphonium chloride

Database IDs

• MDL Number: MFCD00663131
• PubChem SID: 162068040
• PubChem CID: 2776748

CALCULATED PROPERTIES

• Acid pKa: 16.225061
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.71986747
• LogD (pH = 7.4): 0.71986747
• Log P: 0.71986747
• Molar Refractivity: 98.3617 cm^3
• Polarizability: 37.611706 Å^3
• Polar Surface Area: 97.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true