2H-Pyran-2-One, 6-(4,4-Bis(4-Fluorophenyl)-3-(1-Methyl-1H-Tetrazol-5-Yl)-1,3-Butadienyl)Tetrahydro-4-Hydroxy-, (4S-Trans)-

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Properties Simple | Detailed

Formula C23H20F2N4O3
IUPAC Name (4s,6r)-6-[(1e)-4,4-bis(4-fluorophenyl)-3-(1-methyl-3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl)buta-1,3-dienyl]-4-hydroxy-tetrahydropyran-2-one
Molecular Mass 438.427 g·mol−1
Heat of Formation -348.7 ± 16.7 kJ·mol−1
Dipole Moment 2.92 ± 1.08 D
Volume 496.98 Å 3
Surface Area 409.98 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy -1.25 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,6r)-6-[(1e)-4,4-bis(4-fluorophenyl)-3-(1-methyl-1,2,3,4-tetrazol-5-yl)buta-1,3-dienyl]-4-hydroxy-oxan-2-one
  • (4s,6r)-6-[(1e)-4,4-bis(4-fluorophenyl)-3-(1-methyl-5-tetrazolyl)buta-1,3-dienyl]-4-hydroxy-2-tetrahydropyranone
  • (4s,6r)-6-[(1e)-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxy-tetrahydropyran-2-one
  • (4s,6r)-6-[(1e)-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one
  • bmy 22089
  • bmy-22089
CAS Number(s)
  • 123284-04-8
InChIKey VIMMECPCYZXUCI-MIMFYIINSA-N
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