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Isonipecotic acid, N-(3,4-difluorobenzoyl)-, octadecyl ester

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Isonipecotic acid, N-(3,4-difluorobenzoyl)-, octadecyl ester
SpectraBase Compound ID 1j7z5DoB4rj
InChI InChI=1S/C31H49F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-31(36)26-20-22-34(23-21-26)30(35)27-18-19-28(32)29(33)25-27/h18-19,25-26H,2-17,20-24H2,1H3
InChIKey LPFQEYIHZINQTD-UHFFFAOYSA-N
Mol Weight 521.7 g/mol
Molecular Formula C31H49F2NO3
Exact Mass 521.368051 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9OyIkNHeZb0
Name Isonipecotic acid, N-(3,4-difluorobenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 521.368050765 u
Formula C31H49F2NO3
InChI InChI=1S/C31H49F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-31(36)26-20-22-34(23-21-26)30(35)27-18-19-28(32)29(33)25-27/h18-19,25-26H,2-17,20-24H2,1H3
InChIKey LPFQEYIHZINQTD-UHFFFAOYSA-N
Molecular Weight 521.734 g/mol
SMILES CCCCCCCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C(=C2)F)F)CC1)=O