dimethyl 5,5'-(ethyne-1,2-diyl)bis(2-(2-(2-methoxyethoxy)ethoxy)benzoate) | 905267-23-4

• 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: dimethyl 5,5'-(ethyne-1,2-diyl)bis(2-(2-(2-methoxyethoxy)ethoxy)benzoate)
• 英文别名: Methyl 5-[2-[3-methoxycarbonyl-4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethynyl]-2-[2-(2-methoxyethoxy)ethoxy]benzoate
• CAS: 905267-23-4
• 化学式: C₂₈H₃₄O₁₀
• 分子量: 530.572
• InChiKey: YDRCEDDKAJMHQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  38
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  108
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  dimethyl 5,5'-(ethyne-1,2-diyl)bis(2-(2-(2-methoxyethoxy)ethoxy)benzoate) 在 4-二甲氨基吡啶 、 氢氧化钾 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 12.0h， 生成 methyl 5-((3-(2,4-dimethoxy-5-(4-(2-(2-methoxyethoxy)ethoxy)nicotinamido)phenylcarbamoyl)-4-(2-(2-methoxyethoxy)ethoxy)phenyl)ethynyl)-2-(2-(2-methoxyethoxy)ethoxy)benzoate
  参考文献：
  名称：

  ‘Two-point’-bound supramolecular complexes from semi-rigidified dipyridine receptors and zinc porphyrins

  摘要：

  Two linear compounds 1 and 2 have been designed and synthesized as new receptors for zinc porphyrins. Both compounds consist of two folded aromatic amide moieties, which are connected with an acetylene linker in 1 or directly in 2. The rigid conformations of their folded moieties are stabilized by intramolecular tri-centered hydrogen bonding, while the whole molecule adopts a 'S'- or 'C'-styled conformation depending on the relative orientation of the two rigid moieties. Two pyridine units are introduced at the ends of I and 2 for the complexation of zinc porphyrin guests. Although the H-1 NMR investigation indicated that both compounds can bind two zinc porphyrin guests at high concentrations (>= 5 mM) in chloroform, the UV-vis studies revealed that, at low concentration of 1 and 2 (4 mu M), both compounds complex one zinc porphyrin guest to form structurally unique 'two-point'-bound 1: 1 complexes. The association constants of the 1: 1 complexes have been determined with the UV-vis titration experiments. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.04.082
• 作为产物：
  描述：

  methyl 2-(2-(2-methoxyethoxy)ethoxy)benzoate 在 四(三苯基膦)钯 哌啶 、 copper(l) iodide 、 碘 、 silver sulfate 作用下， 以 甲醇 为溶剂， 反应 0.83h， 生成 dimethyl 5,5'-(ethyne-1,2-diyl)bis(2-(2-(2-methoxyethoxy)ethoxy)benzoate)
  参考文献：
  名称：

  ‘Two-point’-bound supramolecular complexes from semi-rigidified dipyridine receptors and zinc porphyrins

  摘要：

  Two linear compounds 1 and 2 have been designed and synthesized as new receptors for zinc porphyrins. Both compounds consist of two folded aromatic amide moieties, which are connected with an acetylene linker in 1 or directly in 2. The rigid conformations of their folded moieties are stabilized by intramolecular tri-centered hydrogen bonding, while the whole molecule adopts a 'S'- or 'C'-styled conformation depending on the relative orientation of the two rigid moieties. Two pyridine units are introduced at the ends of I and 2 for the complexation of zinc porphyrin guests. Although the H-1 NMR investigation indicated that both compounds can bind two zinc porphyrin guests at high concentrations (>= 5 mM) in chloroform, the UV-vis studies revealed that, at low concentration of 1 and 2 (4 mu M), both compounds complex one zinc porphyrin guest to form structurally unique 'two-point'-bound 1: 1 complexes. The association constants of the 1: 1 complexes have been determined with the UV-vis titration experiments. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.04.082