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

• ChemBase编号: 166078
• 分子式: C26H28ClNO
• 平均质量: 405.95962
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2-{4-[2-(4-chlorophenyl)-1-phenylethenyl]phenoxy}ethyl)diethylamine
• IUPAC传统名: (2-{4-[2-(4-chlorophenyl)-1-phenylethenyl]phenoxy}ethyl)diethylamine
• 别名: 2-[4-[2-(4-Chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethyl-ethanamine; Deschloro-4'-chloro Clomiphene Citrate

登记号

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.596071
• LogD (pH = 7.4): 5.0177593
• Log P: 6.924919
• 摩尔折射率: 133.8498 cm^3
• 极化性: 48.275585 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - D288565

An impurity of of Clomiphene (C587025).