(2-{4-[2-(4-chlorophenyl)-1-phenylethenyl]phenoxy}ethyl)diethylamine

• ChemBase ID: 166078
• Molecular Formular: C26H28ClNO
• Molecular Mass: 405.95962
• Monoisotopic Mass: 405.1859422
• SMILES: c1cc(ccc1C(=Cc1ccc(cc1)Cl)c1ccccc1)OCCN(CC)CC
• Canonical SMILES: CCN(CCOc1ccc(cc1)C(=Cc1ccc(cc1)Cl)c1ccccc1)CC
• InChI: InChI=1S/C26H28ClNO/c1-3-28(4-2)18-19-29-25-16-12-23(13-17-25)26(22-8-6-5-7-9-22)20-21-10-14-24(27)15-11-21/h5-17,20H,3-4,18-19H2,1-2H3
• InChIKey: KYRNNMBJPGHUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[2-(4-chlorophenyl)-1-phenylethenyl]phenoxy}ethyl)diethylamine
• IUPAC Traditional name: (2-{4-[2-(4-chlorophenyl)-1-phenylethenyl]phenoxy}ethyl)diethylamine
• Synonyms: 2-[4-[2-(4-Chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethyl-ethanamine; Deschloro-4'-chloro Clomiphene Citrate

Database IDs

• CAS Number: 761364-34-5
• PubChem SID: 162260211
• PubChem CID: 71315547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.596071
• LogD (pH = 7.4): 5.0177593
• Log P: 6.924919
• Molar Refractivity: 133.8498 cm^3
• Polarizability: 48.275585 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D288565

An impurity of of Clomiphene (C587025).