allyl 4-[3-(1-adamantyl)-4-methoxybenzoyloxy]-2-fluorobenzoate | 135077-63-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: allyl 4-[3-(1-adamantyl)-4-methoxybenzoyloxy]-2-fluorobenzoate
• 英文别名: Allyl 4-[3-(1-adamantyl)-4-methoxybenzoyloxy-]2-fluorobenzoate；(3-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
• CAS: 135077-63-3
• 化学式: C₂₈H₂₉FO₅
• 分子量: 464.534
• InChiKey: LZCAIZPCABJSCW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  34
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  allyl 4-[3-(1-adamantyl)-4-methoxybenzoyloxy]-2-fluorobenzoate 生成 4-[3-(1-adamantyl)-4-methoxybenzoyloxy]-2-fluorobenzoic acid
  参考文献：
  名称：

  SHROOT, BRAHAM;BERNARDON, JEAN-MICHEL;PILGRIM, WILIAM ROBERT

  摘要：

  DOI：
• 作为产物：
  描述：

  3-(1-adamantyl)-4-methoxybenzoic acid chloride 生成 allyl 4-[3-(1-adamantyl)-4-methoxybenzoyloxy]-2-fluorobenzoate
  参考文献：
  名称：

  SHROOT, BRAHAM;BERNARDON, JEAN-MICHEL;PILGRIM, WILIAM ROBERT

  摘要：

  DOI：

文献信息

• Bi-aromatic esters, a process for their preparation and their use in
  申请人：Centre International de Recherces Dermatologiques Galderma (Cird

  公开号：US05200550A1

  公开（公告）日：1993-04-06

  Bi-aromatic esters have the formula ##STR1## wherein R.sub.1 represents H, OH, --CH.sub.3, --CH.sub.2 OH, --CH(OH)CH.sub.3, --COOR.sub.9, ##STR2## or SO.sub.2 R.sub.10 ; R.sub.9 represents H, C.sub.1 -C.sub.6 alkyl or mono or polyhydroxyalkyl; R.sub.10 represents OH, C.sub.1 -C.sub.6 alkyl or ##STR3## r' and r" represent H, C.sub.1 -C.sub.6 alkyl, aryl, aralkyl, mono or polyhydroxyalkyl, or r' and r" taken together form a heterocycle; R.sub.2 represents H, C.sub.1 -C.sub.6 alkyl, OR.sub.9, F or --CF.sub.3 ; R.sub.3, R.sub.4 and R.sub.5 represent H, F, OH, --CH.sub.3, --OCH.sub.3, --CF.sub.3, --COOH or --CH.sub.2 OH; R.sub.6 and R.sub.8 represent H, .alpha.-substituted C.sub.3 -C.sub.15 alkyl, .alpha.,.alpha.'-disubstituted C.sub.4 -C.sub.12 alkyl, C.sub.3 -C.sub.12 cycloalkyl, C.sub.5 -C.sub.12 mono or polycyclic cycloalkyl whose linking carbon is trisubstituted, --SR.sub.11, --SO.sub.2 R.sub.11 or --SOR.sub.11 ; R.sub.11 represents C.sub.1 -C.sub.6 alkyl or cycloalkyl; R.sub.6 and R.sub.8 cannot simultaneously represent H; R.sub.7 represents H, C.sub.1 -C.sub.6 alkyl, alkenyl, alkenyloxy, OR.sub.12 or SR.sub.13 ; R.sub.12 represents H, C.sub.1 -C.sub.6 alkyl or alkenyl; R.sub.3 represents H, C.sub.1 -C.sub.6 alkyl or aralkyl; with the proviso that when R.sub.1 represents ##STR4## and R.sub.2 represents H then: (i) either R.sub.3 and R.sub.4 are other than H or --CH.sub.3, (ii) or R.sub.7 is other than OR.sub.12 and R.sub.6 or R.sub.8 is cycloalkyl having more than 7 carbon atoms, (iii) or R.sub.7 is OR.sub.12 but R.sub.6 and R.sub.8 are other than H, (iv) or R.sub.7 is OR.sub.12 but R.sub.5 is other than H. The bi-aromatic esters are employed in human and veterinary medicine and in cosmetic compositions.

  双芳香酯的化学式为##STR1##其中R.sub.1代表H，OH，--CH.sub.3，--CH.sub.2 OH，--CH(OH)CH.sub.3，--COOR.sub.9，##STR2##或SO.sub.2 R.sub.10；R.sub.9代表H，C.sub.1 -C.sub.6烷基或单或多羟基烷基；R.sub.10代表OH，C.sub.1 -C.sub.6烷基或##STR3##r'和r"代表H，C.sub.1 -C.sub.6烷基，芳基，芳基烷基，单或多羟基烷基，或r'和r"一起形成杂环；R.sub.2代表H，C.sub.1 -C.sub.6烷基，OR.sub.9，F或--CF.sub.3；R.sub.3，R.sub.4和R.sub.5代表H，F，OH，--CH.sub.3，--OCH.sub.3，--CF.sub.3，--COOH或--CH.sub.2 OH；R.sub.6和R.sub.8代表H，α-取代的C.sub.3 -C.sub.15烷基，α，α'-二取代的C.sub.4 -C.sub.12烷基，C.sub.3 -C.sub.12环烷基，C.sub.5 -C.sub.12单环或多环环烷基，其连接碳为三取代，--SR.sub.11，--SO.sub.2 R.sub.11或--SOR.sub.11；R.sub.11代表C.sub.1 -C.sub.6烷基或环烷基；R.sub.6和R.sub.8不能同时代表H；R.sub.7代表H，C.sub.1 -C.sub.6烷基，烯烃基，烯烃氧基，OR.sub.12或SR.sub.13；R.sub.12代表H，C.sub.1 -C.sub.6烷基或烯烃基；R.sub.3代表H，C.sub.1 -C.sub.6烷基或芳基；但有一个例外，当R.sub.1代表##STR4##且R.sub.2代表H时：(i)要么R.sub.3和R.sub.4不是H或--CH.sub.3，(ii)或者R.sub.7不是OR.sub.12且R.sub.6或R.sub.8是具有超过7个碳原子的环烷基，(iii)或者R.sub.7是OR.sub.12但R.sub.6和R.sub.8不是H，(iv)或者R.sub.7是OR.sub.12但R.sub.5不是H。这些双芳香酯在人类和兽医药物以及化妆品配方中被使用。
• SHROOT, BRAHAM;BERNARDON, JEAN-MICHEL;PILGRIM, WILIAM ROBERT
  作者：SHROOT, BRAHAM、BERNARDON, JEAN-MICHEL、PILGRIM, WILIAM ROBERT

  DOI：——

  日期：——
• US5200550A
  申请人：——

  公开号：US5200550A

  公开（公告）日：1993-04-06
• US5332856A
  申请人：——

  公开号：US5332856A

  公开（公告）日：1994-07-26
• US5468897A
  申请人：——

  公开号：US5468897A

  公开（公告）日：1995-11-21