ethyl 3-(4-isopropoxy-2-methoxyphenyl)-3-oxopropanoate | 1021357-24-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl 3-(4-isopropoxy-2-methoxyphenyl)-3-oxopropanoate
• CAS: 1021357-24-3
• 化学式: C₁₅H₂₀O₅
• 分子量: 280.321
• InChiKey: BCLDSPNVCXNSDR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.62
• 重原子数：
  20.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  61.83
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  ethyl 3-(4-isopropoxy-2-methoxyphenyl)-3-oxopropanoate 在 sodium methylate 作用下， 以 xylene 为溶剂， 生成 (3Z)-3-[hydroxy-(2-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-methyl-1-propan-2-ylpyrrolidine-2,4-dione
  参考文献：
  名称：

  A Quantitative Structure−Activity Relationship Study of Herbicidal Analogues of α-Hydroxy-Substituted 3-Benzylidenepyrrolidene-2,4-diones

  摘要：

  A series of pyrrolidine-2,4-dione and piperidine-2,4-dione derivatives were prepared and evaluated for their herbicidal activities where some of these compounds exhibited good bioactivity against Echinochloa crus-galli in comparison with sulcotrione. Quantitative structure- activity relationship studies were performed on these compounds using physicochemical parameters ( hydrophobic, electronic, and Taft) as independent parameters and herbicidal activity as a dependent parameter, where herbicidal activity correlated best (r > 0.8) with hydrophobic (pi degrees + pi(p)), steric (Es), STERIMOL (B4), indicator (H-M), van der Waals volume (V), and electronic parameter (sigma(m) + sigma(p)) in this set of molecules; the optimum van der Waals volume for R-2 is about 41.8 A(3); when B4 is equal to 3, the target molecule possessed the lowest herbicidal activity.

  DOI：

  10.1021/jf061573j
• 作为产物：
  描述：

  、 碳酸二乙酯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 ethyl 3-(4-isopropoxy-2-methoxyphenyl)-3-oxopropanoate
  参考文献：
  名称：

  A Quantitative Structure−Activity Relationship Study of Herbicidal Analogues of α-Hydroxy-Substituted 3-Benzylidenepyrrolidene-2,4-diones

  摘要：

  A series of pyrrolidine-2,4-dione and piperidine-2,4-dione derivatives were prepared and evaluated for their herbicidal activities where some of these compounds exhibited good bioactivity against Echinochloa crus-galli in comparison with sulcotrione. Quantitative structure- activity relationship studies were performed on these compounds using physicochemical parameters ( hydrophobic, electronic, and Taft) as independent parameters and herbicidal activity as a dependent parameter, where herbicidal activity correlated best (r > 0.8) with hydrophobic (pi degrees + pi(p)), steric (Es), STERIMOL (B4), indicator (H-M), van der Waals volume (V), and electronic parameter (sigma(m) + sigma(p)) in this set of molecules; the optimum van der Waals volume for R-2 is about 41.8 A(3); when B4 is equal to 3, the target molecule possessed the lowest herbicidal activity.

  DOI：

  10.1021/jf061573j