2-[(3S,4R)-3-Hydroxy-2,2-Dimethyl-6-(Trifluoromethoxy)-3,4-Dihydro-2H-Chromen-4-Yl]-1-Isoindolinone

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Properties Simple | Detailed

Formula C20H18F3NO4
IUPAC Name 2-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)chroman-4-yl]isoindolin-1-one
Molecular Mass 393.356 g·mol−1
Heat of Formation -1187.3 ± 16.7 kJ·mol−1
Dipole Moment 3.22 ± 1.08 D
Volume 430.23 Å 3
Surface Area 343.27 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-isoindol-1-one, 2-(3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-2h-1-benzopyran-4-yl)-2,3-dihydro-, (3s-trans)-
  • 2-(3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-2h-1-benzopyran-4-yl)-2,3-dihydro-1h-isoindol-1-one
  • 2-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-4-chromanyl]-1-isoindolinone
  • 2-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)chroman-4-yl]-3h-isoindol-1-one
  • 2-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)chroman-4-yl]isoindolin-1-one
  • celikalim
  • way 120491
  • way-120,491
CAS Number(s)
  • 124916-54-7
InChIKey ZORATYFUTXFLJS-SJORKVTESA-N
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