1-[2,4-Dihydroxy-5-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]-3-(4-methylphenyl)propane-1,3-dione | 1454843-59-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 1-[2,4-Dihydroxy-5-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]-3-(4-methylphenyl)propane-1,3-dione
• 英文别名: 1-[2,4-dihydroxy-5-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]-3-(4-methylphenyl)propane-1,3-dione
• CAS: 1454843-59-4
• 化学式: C₂₆H₂₂O₆
• 分子量: 430.457
• InChiKey: GXGBOLASNVZWGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-[2,4-Dihydroxy-5-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]-3-(4-methylphenyl)propane-1,3-dione 在 盐酸羟胺 、 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以71%的产率得到4,6-bis[5-(4-methylphenyl)-1,2-oxazol-3-yl]benzene-1,3-diol
  参考文献：
  名称：

  Synthesis, antibacterial screening, and POM analyses of novel bis-isoxazolyl/pyrazolyl-1,3-diols

  摘要：

  This research article reports the synthesis of 4,6-bis(5-aryl/heteroaryl-1,2-oxazol-3-yl)benzene-1,3-diol 4a-4f and 4,6-bis(5-aryl/heteroaryl-1H-pyrazol-3-yl)benzene-1,3-diol 5a-5f from 1,1'-(4,6-dihydroxybenzene-1,3-diyl)bis(3-aryl/heteroarylpropane-1,3-dione) 3a-3f. The compounds were fully characterized using spectroscopic analyses and tested for their antibacterial activity. A correlation of structure and activities relationship of these compounds with respect to molecular modeling, Lipinski rule of five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally.

  DOI：

  10.1007/s00044-013-0755-5
• 作为产物：
  描述：

  Benzoic acid, 4-methyl-, 4,6-diacetyl-1,3-phenylene ester 在 sodium hydroxide 作用下， 以 二甲基亚砜 为溶剂， 反应 0.17h， 生成 1-[2,4-Dihydroxy-5-[3-(4-methylphenyl)-3-oxopropanoyl]phenyl]-3-(4-methylphenyl)propane-1,3-dione
  参考文献：
  名称：

  Synthesis, antibacterial screening, and POM analyses of novel bis-isoxazolyl/pyrazolyl-1,3-diols

  摘要：

  This research article reports the synthesis of 4,6-bis(5-aryl/heteroaryl-1,2-oxazol-3-yl)benzene-1,3-diol 4a-4f and 4,6-bis(5-aryl/heteroaryl-1H-pyrazol-3-yl)benzene-1,3-diol 5a-5f from 1,1'-(4,6-dihydroxybenzene-1,3-diyl)bis(3-aryl/heteroarylpropane-1,3-dione) 3a-3f. The compounds were fully characterized using spectroscopic analyses and tested for their antibacterial activity. A correlation of structure and activities relationship of these compounds with respect to molecular modeling, Lipinski rule of five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally.

  DOI：

  10.1007/s00044-013-0755-5

文献信息

• Synthesis, antibacterial screening, and POM analyses of novel bis-isoxazolyl/pyrazolyl-1,3-diols
  作者：Harjeet Juneja、Dhanashri Panchbhai、Javed Sheikh、Vishwas Ingle、Taibi Ben Hadda

  DOI：10.1007/s00044-013-0755-5

  日期：2014.3

  This research article reports the synthesis of 4,6-bis(5-aryl/heteroaryl-1,2-oxazol-3-yl)benzene-1,3-diol 4a-4f and 4,6-bis(5-aryl/heteroaryl-1H-pyrazol-3-yl)benzene-1,3-diol 5a-5f from 1,1'-(4,6-dihydroxybenzene-1,3-diyl)bis(3-aryl/heteroarylpropane-1,3-dione) 3a-3f. The compounds were fully characterized using spectroscopic analyses and tested for their antibacterial activity. A correlation of structure and activities relationship of these compounds with respect to molecular modeling, Lipinski rule of five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally.