Acetic acid 2-chloro-6-methoxy-4-[2-methyl-5-oxo-oxazol-(4E)-ylidenemethyl]-phenyl ester

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: Acetic acid 2-chloro-6-methoxy-4-[2-methyl-5-oxo-oxazol-(4E)-ylidenemethyl]-phenyl ester
• 英文别名: [2-chloro-6-methoxy-4-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
• 化学式: C₁₄H₁₂ClNO₅
• 分子量: 309.706
• InChiKey: SEKJLTFPFVDLAG-VZUCSPMQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  74.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Acetic acid 2-chloro-6-methoxy-4-[2-methyl-5-oxo-oxazol-(4E)-ylidenemethyl]-phenyl ester 、 溶剂黄146 反应 4.0h， 以1.84 g的产率得到2-acetoxy-3-(3-methoxy-4-acetoxy-5-chlorophenyl)-propenoic acid
  参考文献：
  名称：

  摘要：

  2-Acetoxy-3-(3-methoxy-4-acetoxy-5-chlorophenyl)-propenoic acid 2 was synthesized from the azlactone of 5-chlorovanillin and its structure confirmed by X-ray crystallography and nuclear magnetic resonance methods. Compound 2 crystallized with a molecule of acetic acid in the P-1(#2) space group (Z = 2) and with cell dimensions a = 6.303(2), b = 9.779(1), c = 15.528(3) Angstrom, alpha = 101.46(2), beta = 100.71(2) and gamma = 90.21(2)degrees. This study reveals the formation of an cx-acetoxy propenoic acid with a trans extended side acid side chain conformation. The H-1 and C-13 NMR spectral values of 2 also show the existence of the enolic ester in solution.

  DOI：

  10.1023/a:1022445914945