Methyl 5-[4-[9-[4-(4-methoxy-4-oxobutanoyl)phenyl]nonyl]phenyl]-5-oxopentanoate | 179026-84-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Methyl 5-[4-[9-[4-(4-methoxy-4-oxobutanoyl)phenyl]nonyl]phenyl]-5-oxopentanoate
• CAS: 179026-84-7
• 化学式: C₃₂H₄₂O₆
• 分子量: 522.682
• InChiKey: KOIOPEJXBQHQDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  38
• 可旋转键数：
  21
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  86.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Methyl 5-[4-[9-[4-(4-methoxy-4-oxobutanoyl)phenyl]nonyl]phenyl]-5-oxopentanoate 在 氢氧化钾 、 一水合肼 作用下， 以 二乙二醇 为溶剂， 生成 5-(4-{9-[4-(3-羧基-丙基)-苯基]-壬基}-苯基)-戊酸
  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：

  4-氯甲酰基丁酸甲酯 、 Methyl 4-oxo-4-[4-(9-phenylnonyl)phenyl]butanoate 在 三氯化铝 作用下， 以 二硫化碳 为溶剂， 以85%的产率得到Methyl 5-[4-[9-[4-(4-methoxy-4-oxobutanoyl)phenyl]nonyl]phenyl]-5-oxopentanoate
  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.