Oxo-[4-(7-phenyl-heptyl)-phenyl]-acetic acid methyl ester | 179026-85-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: Oxo-[4-(7-phenyl-heptyl)-phenyl]-acetic acid methyl ester
• 英文别名: Methyl 2-oxo-2-[4-(7-phenylheptyl)phenyl]acetate
• CAS: 179026-85-8
• 化学式: C₂₂H₂₆O₃
• 分子量: 338.447
• InChiKey: VSPUNIAOYORGID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  25
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Oxo-[4-(7-phenyl-heptyl)-phenyl]-acetic acid methyl ester 在 氢氧化钾 、 三氯化铝 、 一水合肼 作用下， 以 二硫化碳 、 乙醚 、 二乙二醇 为溶剂， 反应 19.0h， 生成 5-{4-[7-(4-Methoxycarbonylmethyl-phenyl)-heptyl]-phenyl}-pentanoic acid methyl ester
  参考文献：
  名称：

  Conformational study of the higher [n.n]paracylophanes: evaluation as potential hosts for molecular halogens and benzenes

  摘要：

  A fundamental study of the conformations of [7.7]-, [8.8]-, [9.9]-, [11.11]- and octamethyl[8.8]-paracyclophanes in the solid state shows that the [odd,odd] members of the series possess parallel, symmetrically disposed benzene rings. A new genre of inclusion phenomenon based on donor-halogen EDA interactions is also defined and the potential of cyclophanes to act as hosts both in this capacity and to benzenes is discussed.

  DOI：

  10.1039/p19960001141
• 作为产物：
  描述：

  1,7-二苯基庚烷-1,7-二酮 在 氢氧化钾 、 三氯化铝 、 肼 作用下， 以 乙二醇 为溶剂， 反应 1.5h， 生成 Oxo-[4-(7-phenyl-heptyl)-phenyl]-acetic acid methyl ester
  参考文献：
  名称：

  Conformational study of the higher [n.n]paracylophanes: evaluation as potential hosts for molecular halogens and benzenes

  摘要：

  A fundamental study of the conformations of [7.7]-, [8.8]-, [9.9]-, [11.11]- and octamethyl[8.8]-paracyclophanes in the solid state shows that the [odd,odd] members of the series possess parallel, symmetrically disposed benzene rings. A new genre of inclusion phenomenon based on donor-halogen EDA interactions is also defined and the potential of cyclophanes to act as hosts both in this capacity and to benzenes is discussed.

  DOI：

  10.1039/p19960001141

文献信息

• Conformational study of the higher [n.n]paracylophanes: evaluation as potential hosts for molecular halogens and benzenes
  作者：Mark Mascal、Jean-Luc Kerdelhué、Andrei S. Batsanov、Michael J. Begley

  DOI：10.1039/p19960001141

  日期：——

  A fundamental study of the conformations of [7.7]-, [8.8]-, [9.9]-, [11.11]- and octamethyl[8.8]-paracyclophanes in the solid state shows that the [odd,odd] members of the series possess parallel, symmetrically disposed benzene rings. A new genre of inclusion phenomenon based on donor-halogen EDA interactions is also defined and the potential of cyclophanes to act as hosts both in this capacity and to benzenes is discussed.