(1Z,3Z)-1-[3-butyl-3-methyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one | 1196978-21-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1Z,3Z)-1-[3-butyl-3-methyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one
• 英文别名: (1z,3z)-1-[3-Butyl-3-methyl-3,4-dihydro-isoquinolin-1(2h)-ylidene]-4-hydroxy-4-(4-methyl-phenyl)but-3-en-2-one；(Z,1Z)-1-(3-butyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one
• CAS: 1196978-21-8
• 化学式: C₂₅H₂₉NO₂
• 分子量: 375.511
• InChiKey: CPOFMRABGKEGFI-MPKYGIEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-butyl-1,3-dimethyl-4H-isoquinoline 、 2,2-dimethyl-6-phenyl-1,3-dioxin-4-one 以 甲苯 为溶剂， 反应 1.0h， 以85%的产率得到(1Z,3Z)-1-[3-butyl-3-methyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one
  参考文献：
  名称：

  Five-membered 2,3-dioxo heterocycles: LXV. Reaction of 1-methyl-3,4-dihydroisoquinolines with aroylketenes. crystalline and molecular structure of (1Z,3Z)-4-hydroxy-1-[6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-phenylbut-3-en-2-one

  摘要：

  Aroylketenes generated in situ by thermolysis of 6-aryl-2,2-dimethyl-4H-1,3-dioxin-4-ones reacted with 3,3-dialkyl-1-methyl-3,4-dihydroisoquinolines to give (1Z,3Z)-4-aryl-4-hydroxy-1-[3,3-dialkyl-3,4-dihydroisoquinolin-1(2H)-ylidene]but-3-en-4-ones. The crystalline and molecular structure of (1Z,3Z)-4-hydroxy-1-[6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-phenylbut-3-en-2-one was studied by X-ray diffraction.

  DOI：

  10.1134/s1070428009100157