5-{4-[7-(4-Methoxyoxalyl-phenyl)-heptyl]-phenyl}-5-oxo-pentanoic acid methyl ester | 179026-92-7

• 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: 5-{4-[7-(4-Methoxyoxalyl-phenyl)-heptyl]-phenyl}-5-oxo-pentanoic acid methyl ester
• 英文别名: Methyl 5-[4-[7-[4-(2-methoxy-2-oxoacetyl)phenyl]heptyl]phenyl]-5-oxopentanoate
• CAS: 179026-92-7
• 化学式: C₂₈H₃₄O₆
• 分子量: 466.574
• InChiKey: YVLSJTICOLUGDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  34
• 可旋转键数：
  17
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 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：

  5-{4-[7-(4-Methoxyoxalyl-phenyl)-heptyl]-phenyl}-5-oxo-pentanoic acid methyl ester 在 氢氧化钾 、 一水合肼 作用下， 以 二乙二醇 为溶剂， 生成 5-{4-[7-(4-Carboxymethyl-phenyl)-heptyl]-phenyl}-pentanoic acid
  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 二硫化碳 、 乙二醇 为溶剂， 反应 1.5h， 生成 5-{4-[7-(4-Methoxyoxalyl-phenyl)-heptyl]-phenyl}-5-oxo-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