2-{4-[4-(benzyloxy)benzoyl]phenoxy}oxane

• ChemBase编号: 176601
• 分子式: C25H24O4
• 平均质量: 388.45566
• 单一同位素质量: 388.16745925
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OCc1ccccc1)OC1OCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCCCO1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C25H24O4/c26-25(21-11-15-23(16-12-21)29-24-8-4-5-17-27-24)20-9-13-22(14-10-20)28-18-19-6-2-1-3-7-19/h1-3,6-7,9-16,24H,4-5,8,17-18H2
• InChIKey: WQHSUESOIRZPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(benzyloxy)benzoyl]phenoxy}oxane
• IUPAC传统名: 2-{4-[4-(benzyloxy)benzoyl]phenoxy}oxane
• 别名: p-(Tetrahydropyran-2yl)oxy-p’-benzyloxybenzophenone; [4-(Phenylmethoxy)phenyl][4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]-methanone

登记号

• CAS号: 176671-74-2
• PubChem SID: 164232511
• PubChem CID: 10834146

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7422967
• LogD (pH = 7.4): 5.7422967
• Log P: 5.7422967
• 摩尔折射率: 112.206 cm^3
• 极化性: 43.937386 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P335730

Used in the preparation of triarylethylenecarboxylic acids useful due to their estrogen receptor affinity and estrogenic potency.

参考文献

• Ruenitz, P. et al: J. Med. Chem. 39, 4853 (1996)