4'-acetamido-3-benzylidene-2,4-pentanedione | 59832-37-0

• 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: 4'-acetamido-3-benzylidene-2,4-pentanedione
• 英文别名: 3-<4-Acetamido-benzal>-pentandion-(2.4)；N-[4-(2-Acetyl-3-oxo-but-1-enyl)-phenyl]-acetamide；N-[4-(2-acetyl-3-oxobut-1-enyl)phenyl]acetamide
• CAS: 59832-37-0
• 化学式: C₁₄H₁₅NO₃
• 分子量: 245.278
• InChiKey: XXZADLFGGTXTKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  63.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  对乙酰氨基苯甲醛 、 乙酰丙酮 在 四氯化钛 作用下， 以43%的产率得到4'-acetamido-3-benzylidene-2,4-pentanedione
  参考文献：
  名称：

  Substituent effects on13C and1H chemical shifts in 3-benzylidene-2,4-pentanediones

  摘要：

  AbstractSubstituent effects on the 13C and 1H chemical shifts have been studied for derivatives of 3‐benzylidene‐2, 4‐pentanedione. A significant correlation has been found between chemical shifts of the Z carbonyl group (C‐2) and Hammett constants, while no correlation has been found for the E carbonyl group (C‐4). Attempts have been made to determine the structural factors which influence these effects. The conformation of 3‐benzylidene‐2, 4‐pentanediones has been determined by 13C and 1H NMR spectroscopy.

  DOI：

  10.1002/mrc.1270180113

文献信息

• Substituent effects on13C and1H chemical shifts in 3-benzylidene-2,4-pentanediones
  作者：E. Solčániova、P. Hrnčiar、T. Liptaj

  DOI：10.1002/mrc.1270180113

  日期：1982.1

  AbstractSubstituent effects on the 13C and 1H chemical shifts have been studied for derivatives of 3‐benzylidene‐2, 4‐pentanedione. A significant correlation has been found between chemical shifts of the Z carbonyl group (C‐2) and Hammett constants, while no correlation has been found for the E carbonyl group (C‐4). Attempts have been made to determine the structural factors which influence these effects. The conformation of 3‐benzylidene‐2, 4‐pentanediones has been determined by 13C and 1H NMR spectroscopy.