2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-phenylethan-1-ol

• ChemBase ID: 164494
• Molecular Formular: C26H30ClNO2
• Molecular Mass: 423.9749
• Monoisotopic Mass: 423.19650689
• SMILES: c1cc(ccc1C(Cc1ccc(cc1)Cl)(c1ccccc1)O)OCCN(CC)CC
• Canonical SMILES: CCN(CCOc1ccc(cc1)C(c1ccccc1)(Cc1ccc(cc1)Cl)O)CC
• InChI: InChI=1S/C26H30ClNO2/c1-3-28(4-2)18-19-30-25-16-12-23(13-17-25)26(29,22-8-6-5-7-9-22)20-21-10-14-24(27)15-11-21/h5-17,29H,3-4,18-20H2,1-2H3
• InChIKey: JGLROVOJKXIJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-{4-[2-(diethylamino)ethoxy]phenyl}-1-phenylethan-1-ol
• IUPAC Traditional name: C26H30ClNO2
• Synonyms: 4-Chloro-α-[4-[2-(diethylamino)ethoxy]phenyl]-α-phenyl-benzeneethanol; 2-(p-Chlorophenyl)-1-[p-[2-(diethylamino)ethoxy]phenyl]-1-phenyl-ethanol

Database IDs

• CAS Number: 47642-02-4
• PubChem SID: 162258629
• PubChem CID: 241352

CALCULATED PROPERTIES

• Acid pKa: 13.2849245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6365051
• LogD (pH = 7.4): 4.055076
• Log P: 5.9669533
• Molar Refractivity: 125.3992 cm^3
• Polarizability: 48.862225 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid