4-benzoyl-3,5-bis(2-methoxyphenyl)-1,7-diphenylheptane-1,7-dione | 1174891-55-4

• 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: 4-benzoyl-3,5-bis(2-methoxyphenyl)-1,7-diphenylheptane-1,7-dione
• 英文别名: 4-Benzoyl-3,5-bis(2-methoxy-phenyl)-1,7-diphenyl-1,7-heptanedione
• CAS: 1174891-55-4
• 化学式: C₄₀H₃₆O₅
• 分子量: 596.723
• InChiKey: ACZNELXJLZRASU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  45
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-methoxychalcone 、 苯乙酮 在 potassium carbonate 、 sodium hydroxide 作用下， 反应 4.0h， 以5%的产率得到4-benzoyl-3,5-bis(2-methoxyphenyl)-1,7-diphenylheptane-1,7-dione
  参考文献：
  名称：

  首先验证Kostanecki芳香醛与苯乙酮的三酮和多分子反应

  摘要：

  Abstractmagnified imageA double‐component, multimolecular reaction between acetophenone and aromatic aldehydes was achieved under catalysis by the solid‐base mixture NaOH/K2CO3, and Kostanecki's triketone, supposed to exist for more than 110 years, was successfully separated for the first time as an accompaniment of a pentane‐1,5‐dione or a 1,2,3,4,5‐pentasubstituted cyclohexanol (Scheme 1) and authenticated by spectroscopic and single‐crystal X‐ray diffraction analysis. Thus, the multimolecular‐reaction mechanism of the formation of 1,2,3,4,5‐pentasubstituted cyclohexanols from 1‐phenylalkan‐1‐ones and aromatic aldehydes was fully validated based on the results (Scheme 3).

  DOI：

  10.1002/hlca.200800413

文献信息

• First Authentication of<i>Kostanecki</i>'s Triketone and Multimolecular Reaction of Aromatic Aldehydes with Acetophenone
  作者：Zixing Shan、Xiaoyun Hu、Lin Hu、Xitian Peng

  DOI：10.1002/hlca.200800413

  日期：2009.6

  Abstractmagnified imageA double‐component, multimolecular reaction between acetophenone and aromatic aldehydes was achieved under catalysis by the solid‐base mixture NaOH/K2CO3, and Kostanecki's triketone, supposed to exist for more than 110 years, was successfully separated for the first time as an accompaniment of a pentane‐1,5‐dione or a 1,2,3,4,5‐pentasubstituted cyclohexanol (Scheme 1) and authenticated by spectroscopic and single‐crystal X‐ray diffraction analysis. Thus, the multimolecular‐reaction mechanism of the formation of 1,2,3,4,5‐pentasubstituted cyclohexanols from 1‐phenylalkan‐1‐ones and aromatic aldehydes was fully validated based on the results (Scheme 3).