1-(4-Methoxymethoxy-3-methyl-6-phenyl-benzofuran-2-yl)-propan-1-one | 678184-67-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 1-(4-Methoxymethoxy-3-methyl-6-phenyl-benzofuran-2-yl)-propan-1-one
• CAS: 678184-67-3
• 化学式: C₂₀H₂₀O₄
• 分子量: 324.376
• InChiKey: HHUHTDUUMJHSQH-UHFFFAOYSA-N

物化性质

• 沸点：
  480.3±45.0 °C(Predicted)
• 密度：
  1.146±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.98
• 重原子数：
  24.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  48.67
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(4-Methoxymethoxy-3-methyl-6-phenyl-benzofuran-2-yl)-propan-1-one 在 盐酸 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 1-(4-Hydroxy-3-methyl-6-phenyl-benzofuran-2-yl)-propan-1-one
  参考文献：
  名称：

  4-Hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester derivatives as potent anti-tumor agents

  摘要：

  Based on the structure of 4-hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester (1), which exhibits selective cytotoxicity against a tumorigenic cell line, (2,4-dimethoxyphenyl)-(4-hydroxy-3-methyl-6-phenylbenzofuran-2-yl)-methanone (18m) was designed and synthesized as a biologically stable derivative containing no ester group. Although the potency of 18m was almost the same as our initial hit compound 1, 18m is expected to last longer in the human body as an anticancer agent. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.039
• 作为产物：
  描述：

  4-hydroxy-3-methyl-6-phenyl-benzofuran-2-carboxylic acid ethyl ester 在 sodium hydroxide 、 sodium hydride 、 1-羟基苯并三唑一水物 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 1-(4-Methoxymethoxy-3-methyl-6-phenyl-benzofuran-2-yl)-propan-1-one
  参考文献：
  名称：

  4-Hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester derivatives as potent anti-tumor agents

  摘要：

  Based on the structure of 4-hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester (1), which exhibits selective cytotoxicity against a tumorigenic cell line, (2,4-dimethoxyphenyl)-(4-hydroxy-3-methyl-6-phenylbenzofuran-2-yl)-methanone (18m) was designed and synthesized as a biologically stable derivative containing no ester group. Although the potency of 18m was almost the same as our initial hit compound 1, 18m is expected to last longer in the human body as an anticancer agent. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.10.039