(S)-Cyano(4-Fluoro-3-Phenoxyphenyl)Methyl (1R,3S)-3-[(1Z)-3-Butoxy-3-Oxo-1-Propen-1-Yl]-2,2-Dimethylcyclopropanecarboxylate

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Properties Simple | Detailed

Formula C27H28FNO5
IUPAC Name [(s)-cyano-(4-fluoro-3-phenoxy-phenyl)methyl] (1r,3s)-3-[(z)-3-butoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate
Molecular Mass 465.513 g·mol−1
Heat of Formation -691.9 ± 16.7 kJ·mol−1
Dipole Moment 4.14 ± 1.08 D
Volume 573.25 Å 3
Surface Area 486.99 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy 2.35 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s)-3-[(z)-3-butoxy-3-keto-prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylic acid [(s)-cyano-[4-fluoro-3-(phenoxy)phenyl]methyl] ester
  • (1r,3s)-3-[(z)-3-butoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1-cyclopropanecarboxylic acid [(s)-cyano-[4-fluoro-3-(phenoxy)phenyl]methyl] ester
  • [(s)-cyano-[4-fluoro-3-(phenoxy)phenyl]methyl] (1r,3s)-3-[(z)-3-butoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate
  • [(s)-cyano-[4-fluoro-3-(phenoxy)phenyl]methyl] (1r,3s)-3-[(z)-3-butoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
  • cyclopropanecarboxylic acid, 3-(3-butoxy-3-oxo-1-propenyl)-2,2-dimethyl-, cyano(4-fluoro-3-phenoxyphenyl)methyl ester, (1r-(1 alpha(s*),3alpha(z)))-
CAS Number(s)
  • 98444-62-3
InChIKey AOFGOCLQHJEKSW-QYGIKRBDSA-N
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