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3-({(2E)-3-[5-bromo-2-(1-naphthoyloxy)phenyl]-2-cyano-2-propenoyl}amino)benzoic acid
SpectraBase Compound ID Jg63vPTqsGl
InChI InChI=1S/C28H17BrN2O5/c29-21-11-12-25(36-28(35)24-10-4-6-17-5-1-2-9-23(17)24)19(14-21)13-20(16-30)26(32)31-22-8-3-7-18(15-22)27(33)34/h1-15H,(H,31,32)(H,33,34)/b20-13+
InChIKey DDTVWSFQSNLEBE-DEDYPNTBSA-N
Mol Weight 541.36 g/mol
Molecular Formula C28H17BrN2O5
Exact Mass 540.032085 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A3N7sNCnmtx
Name 3-({(2E)-3-[5-bromo-2-(1-naphthoyloxy)phenyl]-2-cyano-2-propenoyl}amino)benzoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 540.032084650 u
Formula C28H17BrN2O5
InChI InChI=1S/C28H17BrN2O5/c29-21-11-12-25(36-28(35)24-10-4-6-17-5-1-2-9-23(17)24)19(14-21)13-20(16-30)26(32)31-22-8-3-7-18(15-22)27(33)34/h1-15H,(H,31,32)(H,33,34)/b20-13+
InChIKey DDTVWSFQSNLEBE-DEDYPNTBSA-N
Molecular Weight 541.357 g/mol
SMILES N(C(\C(=C\C1=C(OC(C=2C=3C(=CC=CC3)C=CC2)=O)C=CC(=C1)Br)C#N)=O)C=1C=C(C(=O)O)C=CC1