6-[(2Z,4E,6E,8E)-9-(3-Chloro-1H-Pyrrol-2-Yl)-2,4,6,8-Nonatetraen-2-Yl]-4-Methoxy-3-Methyl-2H-Pyran-2-One

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Properties Simple | Detailed

Formula C20H20ClNO3
IUPAC Name 6-[(1z,3e,5e,7e)-8-(3-chloropyrrol-1-ium-2-ylium-2-yl)-1-methyl-octa-1,3,5,7-tetraenyl]-4-methoxy-3-methyl-pyran-2-one
Molecular Mass 357.831 g·mol−1
Heat of Formation -168.4 ± 16.7 kJ·mol−1
Dipole Moment 6.07 ± 1.08 D
Volume 431.74 Å 3
Surface Area 402.49 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • 6-[(1z,3e,5e,7e)-8-(3-chloro-1h-pyrrol-2-yl)-1-methyl-octa-1,3,5,7-tetraenyl]-4-methoxy-3-methyl-pyran-2-one
  • 6-[(1z,3e,5e,7e)-8-(3-chloro-1h-pyrrol-2-yl)-1-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methyl-2-pyranone
  • 6-[(2z,4e,6e,8e)-9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methyl-pyran-2-one
  • 6-[(2z,4e,6e,8e)-9-(3-chloro-1h-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one
InChIKey TUFFAFAPFQNIRB-KDZWSXRISA-N
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