(4-Methoxyphenyl)methyl 4-tert-butyl-2-ethynylbenzoate | 246139-74-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (4-Methoxyphenyl)methyl 4-tert-butyl-2-ethynylbenzoate
• CAS: 246139-74-2
• 化学式: C₂₁H₂₂O₃
• 分子量: 322.404
• InChiKey: ODPMQTGPOUJSDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (4-Methoxyphenyl)methyl 4-tert-butyl-2-ethynylbenzoate 、 11,23-diiodo-5,17,29-trimethyl-31,32,33,34,35-pentaacetoxycalix[5]arene 在 copper(l) iodide 、 四(三苯基膦)钯 、 正丁胺 作用下， 以 四氢呋喃 为溶剂， 以68%的产率得到(4-Methoxyphenyl)methyl 4-tert-butyl-2-[2-[31,32,33,34,35-pentaacetyloxy-17-[2-[5-tert-butyl-2-[(4-methoxyphenyl)methoxycarbonyl]phenyl]ethynyl]-11,23,29-trimethyl-5-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]ethynyl]benzoate
  参考文献：
  名称：

  Synthesis of a calix[5]arene receptor having two benzoic acid moieties

  摘要：

  Synthesis and binding behavior of a calix[5]arene receptor possessing two benzoic acids are reported. Two water molecules were bound within the cavity by hydrogen bonding interaction between the two carboxylic acids of the receptor. It also binds 2-aminopyrimidine to form a complex in which the aromatic ring of the guest resides deeply within the cavity. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01289-7
• 作为产物：
  描述：

  2-溴-4-(叔丁基)苯甲酸 在 四氢吡咯 、 哌啶 、 copper(l) iodide 、 potassium carbonate 、 silver nitrate 、 钯 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 (4-Methoxyphenyl)methyl 4-tert-butyl-2-ethynylbenzoate
  参考文献：
  名称：

  Synthesis of a calix[5]arene receptor having two benzoic acid moieties

  摘要：

  Synthesis and binding behavior of a calix[5]arene receptor possessing two benzoic acids are reported. Two water molecules were bound within the cavity by hydrogen bonding interaction between the two carboxylic acids of the receptor. It also binds 2-aminopyrimidine to form a complex in which the aromatic ring of the guest resides deeply within the cavity. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01289-7