1-[2,2-Bis(4-methylphenyl)vinyl]-4-(methylsulfonyl)benzene | 842114-38-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1-[2,2-Bis(4-methylphenyl)vinyl]-4-(methylsulfonyl)benzene
• 英文别名: 1-methyl-4-[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl]benzene
• CAS: 842114-38-9
• 化学式: C₂₃H₂₂O₂S
• 分子量: 362.492
• InChiKey: RAQUSUKRSYUEMK-UHFFFAOYSA-N

物化性质

• 沸点：
  517.4±50.0 °C(Predicted)
• 密度：
  1.156±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4,4'-二甲基二苯甲酮 在 Oxone 、 Cp2Ti(P(OEt)3)2 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 27.0h， 生成 1-[2,2-Bis(4-methylphenyl)vinyl]-4-(methylsulfonyl)benzene
  参考文献：
  名称：

  Design and synthesis of (E)-1,1,2-triarylethenes: novel inhibitors of the cyclooxygenase-2 (COX-2) isozyme

  摘要：

  A novel class of acyclic 1,1,2-triaryl (E)-ethenes was designed that were synthesized via an (E)-selective Takeda olefination reaction. Among the group of compounds evaluated, (E)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-1-phenylethene (10c) emerged as the most potent (COX-2 IC50 = 0.0316 muM), and selective (selectivity index > 3164), COX-2 inhibitor. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.050

文献信息

• Design and synthesis of (E)-1,1,2-triarylethenes: novel inhibitors of the cyclooxygenase-2 (COX-2) isozyme
  作者：Md. Jashim Uddin、P.N. Praveen Rao、Robert McDonald、Edward E. Knaus

  DOI：10.1016/j.bmcl.2004.10.050

  日期：2005.1

  A novel class of acyclic 1,1,2-triaryl (E)-ethenes was designed that were synthesized via an (E)-selective Takeda olefination reaction. Among the group of compounds evaluated, (E)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-1-phenylethene (10c) emerged as the most potent (COX-2 IC50 = 0.0316 muM), and selective (selectivity index > 3164), COX-2 inhibitor. (C) 2004 Elsevier Ltd. All rights reserved.