2,4-dichloro-6-[(diphenylphosphoroso)[(1-ethynylcyclohexyl)amino]methyl]phenol

• ChemBase ID: 80807
• Molecular Formular: C27H26Cl2NO2P
• Molecular Mass: 498.380601
• Monoisotopic Mass: 497.10782107
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(cc(c1O)Cl)Cl)NC1(C#C)CCCCC1
• Canonical SMILES: C#CC1(CCCCC1)NC(P(=O)(c1ccccc1)c1ccccc1)c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C27H26Cl2NO2P/c1-2-27(16-10-5-11-17-27)30-26(23-18-20(28)19-24(29)25(23)31)33(32,21-12-6-3-7-13-21)22-14-8-4-9-15-22/h1,3-4,6-9,12-15,18-19,26,30-31H,5,10-11,16-17H2
• InChIKey: WQAPWRHURZVELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-[(diphenylphosphoroso)[(1-ethynylcyclohexyl)amino]methyl]phenol
• IUPAC Traditional name: 2,4-dichloro-6-[(diphenylphosphoroso)[(1-ethynylcyclohexyl)amino]methyl]phenol
• Synonyms: 2,4-dichloro-6-{(diphenylphosphoryl)[(1-eth-1-ynylcyclohexyl)amino]methyl}phenol

Database IDs

• MDL Number: MFCD00118073
• PubChem SID: 162067927
• PubChem CID: 427183

CALCULATED PROPERTIES

• Acid pKa: 6.140072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.975148
• LogD (pH = 7.4): 5.6146646
• Log P: 5.6148458
• Molar Refractivity: 135.5307 cm^3
• Polarizability: 53.547485 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false