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3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acid, 4,4'-biphenylene ester

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3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acid, 4,4'-biphenylene ester
SpectraBase Compound ID A3PdDD9evUf
InChI InChI=1S/C34H20Cl4N2O6/c1-17-27(31(39-45-17)29-23(35)5-3-6-24(29)36)33(41)43-21-13-9-19(10-14-21)20-11-15-22(16-12-20)44-34(42)28-18(2)46-40-32(28)30-25(37)7-4-8-26(30)38/h3-16H,1-2H3
InChIKey DJEPPKISAJNBAN-UHFFFAOYSA-N
Mol Weight 694.4 g/mol
Molecular Formula C34H20Cl4N2O6
Exact Mass 692.007547 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9QaaO8KBIpG
Name 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acid, 4,4'-biphenylene ester
Comments Computed using HOSE algorithm
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Exact Mass 692.007547166 u
Formula C34H20Cl4N2O6
InChI InChI=1S/C34H20Cl4N2O6/c1-17-27(31(39-45-17)29-23(35)5-3-6-24(29)36)33(41)43-21-13-9-19(10-14-21)20-11-15-22(16-12-20)44-34(42)28-18(2)46-40-32(28)30-25(37)7-4-8-26(30)38/h3-16H,1-2H3
InChIKey DJEPPKISAJNBAN-UHFFFAOYSA-N
Molecular Weight 694.354 g/mol
SMILES C=1(C(OC=2C=CC(=CC2)C=2C=CC(=CC2)OC(C=2C(=NOC2C)C=2C(=CC=CC2Cl)Cl)=O)=O)C(=NOC1C)C=1C(=CC=CC1Cl)Cl