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(2E,6E)-2,6-bis{[5-(4-fluorophenyl)-2-furyl]methylene}-4-methylcyclohexanone

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(2E,6E)-2,6-bis{[5-(4-fluorophenyl)-2-furyl]methylene}-4-methylcyclohexanone
SpectraBase Compound ID IA2QM4G6BQg
InChI InChI=1S/C29H22F2O3/c1-18-14-21(16-25-10-12-27(33-25)19-2-6-23(30)7-3-19)29(32)22(15-18)17-26-11-13-28(34-26)20-4-8-24(31)9-5-20/h2-13,16-18H,14-15H2,1H3/b21-16+,22-17+
InChIKey WFIBNRVZDAOLSA-LPFJTETCSA-N
Mol Weight 456.49 g/mol
Molecular Formula C29H22F2O3
Exact Mass 456.153701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6amtHm2qnSE
Name (2E,6E)-2,6-bis{[5-(4-Fluorophenyl)-2-furyl]methylene}-4-methylcyclohexanone
Comments Computed using HOSE algorithm
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Exact Mass 456.153700891 u
Formula C29H22F2O3
InChI InChI=1S/C29H22F2O3/c1-18-14-21(16-25-10-12-27(33-25)19-2-6-23(30)7-3-19)29(32)22(15-18)17-26-11-13-28(34-26)20-4-8-24(31)9-5-20/h2-13,16-18H,14-15H2,1H3/b21-16+,22-17+
InChIKey WFIBNRVZDAOLSA-LPFJTETCSA-N
Molecular Weight 456.489 g/mol
SMILES C1(\C(CC(C\C1=C\C=1OC(C2=CC=C(C=C2)F)=CC1)C)=C\C=1OC(C=2C=CC(=CC2)F)=CC1)=O