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4-{(1E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}-2-methoxyphenyl benzoate

View entire compound with spectra: 2 NMR

4-{(1E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}-2-methoxyphenyl benzoate
SpectraBase Compound ID EJulnkATTes
InChI InChI=1S/C25H16ClF3N2O4/c1-34-22-12-15(7-10-21(22)35-24(33)16-5-3-2-4-6-16)11-17(14-30)23(32)31-20-13-18(25(27,28)29)8-9-19(20)26/h2-13H,1H3,(H,31,32)/b17-11+
InChIKey MKDOXTDCPADCOF-GZTJUZNOSA-N
Mol Weight 500.86 g/mol
Molecular Formula C25H16ClF3N2O4
Exact Mass 500.075069 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3QcL1lN9KEW
Name 4-{(1E)-3-[2-Chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}-2-methoxyphenyl benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 500.075069188 u
Formula C25H16ClF3N2O4
InChI InChI=1S/C25H16ClF3N2O4/c1-34-22-12-15(7-10-21(22)35-24(33)16-5-3-2-4-6-16)11-17(14-30)23(32)31-20-13-18(25(27,28)29)8-9-19(20)26/h2-13H,1H3,(H,31,32)/b17-11+
InChIKey MKDOXTDCPADCOF-GZTJUZNOSA-N
Molecular Weight 500.861 g/mol
SMILES N(C(\C(=C\C=1C=C(OC)C(OC(=O)C2=CC=CC=C2)=CC1)C#N)=O)C=1C=C(C(F)(F)F)C=CC1Cl