(2R)-2-(4-Chloro-3-{[3-(6-Methoxy-1,2-Benzoxazol-3-Yl)-2-Methyl-6-(Trifluoromethoxy)-1H-Indol-1-Yl]Methyl}Phenoxy)Propanoic Acid

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Properties Simple | Detailed

Formula C28H22ClF3N2O6
IUPAC Name (2r)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)-4h-indol-1-ium-4-id-1-yl]methyl]phenoxy]propanoic acid
Molecular Mass 574.932 g·mol−1
Heat of Formation -1239.2 ± 16.7 kJ·mol−1
Dipole Moment 4.44 ± 1.08 D
Volume 604.53 Å 3
Surface Area 466.15 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 2.28 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)-1-indolyl]methyl]phenoxy]propanoic acid
  • (2r)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
  • (2r)-2-[4-chloro-3-[[3-(6-methoxyindoxazen-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propionic acid
InChIKey SCDKVHCGNOYKFK-OAHLLOKOSA-N
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Elements C Cl H F O N