(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
• 化学式: C₂₇H₂₂ClNO₃
• 分子量: 443.93
• InChiKey: OIGYMLUMOQCISE-NTCAYCPXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  48.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-氯-3-乙酰基-2-甲基-4-苯基-喹啉 、 2,3-二甲氧基苯甲醛 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 15.0h， 以82%的产率得到(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
  参考文献：
  名称：

  Synthesis, characterization of (3E)-1-(6-chloro-2-methyl-4-phenyl quinolin-3-Yl)-3-aryl prop-2-en-1-ones through IR, NMR, single crystal X-ray diffraction and insights into their electronic structure using DFT calculations

  摘要：

  3E-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-arylprop-2-en-1-ones were synthesized and characterized by FTIR, H-1 NMR, C-13 NMR, HSQC, DEPT-135. In addition the compound 3E-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one was subjected to the single crystal X-ray diffraction studies. Density functional theory calculations were carried out for this chalcone and its derivatives to investigate into their electronic structure, chemical reactivity, linear and non-linear optical properties. The structure predicted from DFT for chalcone is in good agreement with the structure from XRD measurement. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.09.124