ethyl 3-amino-1-(4-chlorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 新黄酮类化合物
• 英文名称: ethyl 3-amino-1-(4-chlorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate
• 化学式: C₂₂H₁₈ClNO₄
• 分子量: 395.842
• InChiKey: ABCOMQSPVVWASN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  81.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2,7-二羟基萘 、 4-氯苯甲醛 、 氰乙酸乙酯 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以88%的产率得到ethyl 3-amino-1-(4-chlorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate
  参考文献：
  名称：

  Single-Crystal Structure and Antimicrobial Activity of Ethyl 3-Amino-1-(4-chlorophenyl)-9-hydroxy1H-benzo[f]chromene-2-carboxylate Combined with Ethyl α-Cyano-4-chlorocinnamate

  摘要：

  The titles compounds ethyl 3-amino-1-(4-chlorophenyl)-9-hydroxy-1H-benzo[f]-chromene-2-carboxylate and ethyl 3-amino-1-(4-chlorophenyl)-9-hydroxy-1H-benzo[f]-chromene-2-carboxylate-ethyl alpha-cyano-4-chlorocinnamate complex were synthesized via the reaction of naphthalene-2,7-diol with a mixture of 4-chlorobenzaldehde with ethyl cyanoacetate or ethyl alpha-cyano-4-chlorocinnamate, respectively. Structures of the synthesized compounds were elucidated from spectral data: IR, NMR, MS, and X-ray single crystal analysis. The crystalline monoclinic molecular structure of C22H18ClNO4 center dot C12H10ClNO2 was characterized by the following data P2(1)/c, a = 8.7426 (4) angstrom, b = 13.9342 (7) angstrom, c = 25.4961 (13) angstrom, beta = 90.824 (2)degrees, V = 3105.6 (3) angstrom(3), Z = 4.

  DOI：

  10.1134/s107036322002022x