2,4-dichloro-6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}(diphenylphosphoroso)methyl)phenol

• ChemBase ID: 80829
• Molecular Formular: C29H28Cl2NO4P
• Molecular Mass: 556.416681
• Monoisotopic Mass: 555.11330037
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1c(c(cc(c1)Cl)Cl)O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(P(=O)(c1ccccc1)c1ccccc1)c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C29H28Cl2NO4P/c1-35-26-14-13-20(17-27(26)36-2)15-16-32-29(24-18-21(30)19-25(31)28(24)33)37(34,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,17-19,29,32-33H,15-16H2,1-2H3
• InChIKey: JDMMAFBZUADZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}(diphenylphosphoroso)methyl)phenol
• IUPAC Traditional name: 2,4-dichloro-6-({[2-(3,4-dimethoxyphenyl)ethyl]amino}(diphenylphosphoroso)methyl)phenol
• Synonyms: 2,4-dichloro-6-[[(3,4-dimethoxyphenethyl)amino](diphenylphosphoryl)methyl]phenol

Database IDs

• MDL Number: MFCD00118233
• PubChem SID: 162067948
• PubChem CID: 2776638

CALCULATED PROPERTIES

• Acid pKa: 6.1481557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.59418
• LogD (pH = 7.4): 5.270459
• Log P: 5.264302
• Molar Refractivity: 149.3407 cm^3
• Polarizability: 58.881954 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false