4-[(1E)-1-[4-(benzyloxy)phenyl]-4-hydroxy-2-phenylbut-1-en-1-yl]phenol

• ChemBase编号: 171079
• 分子式: C29H26O3
• 平均质量: 422.51494
• 单一同位素质量: 422.18819469
• SMILES: c1cc(ccc1O)/C(=C(/CCO)\c1ccccc1)/c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: OCC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCc1ccccc1)/c1ccccc1
• InChI: InChI=1S/C29H26O3/c30-20-19-28(23-9-5-2-6-10-23)29(24-11-15-26(31)16-12-24)25-13-17-27(18-14-25)32-21-22-7-3-1-4-8-22/h1-18,30-31H,19-21H2/b29-28+
• InChIKey: LDABRHPGZLGNTB-ZQHSETAFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-1-[4-(benzyloxy)phenyl]-4-hydroxy-2-phenylbut-1-en-1-yl]phenol
• IUPAC传统名: 4-[(1E)-1-[4-(benzyloxy)phenyl]-4-hydroxy-2-phenylbut-1-en-1-yl]phenol
• 别名: (E)-1-(4-Benzyloxyphenyl)-1-(4-hydroxyphenyl)-2-phenyl-1-buten-4-ol; (E)-γ-[(4-Hydroxyphenyl)[4-(phenylmethoxy)phenyl]methylene]benzenepropanol

登记号

• CAS号: 176671-76-4
• PubChem SID: 164226989
• PubChem CID: 67565534

理论计算性质

• Acid pKa: 9.349392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.3167458
• LogD (pH = 7.4): 6.311983
• Log P: 6.316807
• 摩尔折射率: 138.9339 cm^3
• 极化性: 50.182407 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H949425

A triphenylalkene derivative with anti-estrogenic, and anti-tumor properties.