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5-(4-Methylphenyl)-2-(4-nitrophenyl)-5-oxopentanoic acid methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

5-(4-Methylphenyl)-2-(4-nitrophenyl)-5-oxopentanoic acid methyl ester
SpectraBase Compound ID 9Nn8XjVMEkV
InChI InChI=1S/C19H19NO5/c1-13-3-5-15(6-4-13)18(21)12-11-17(19(22)25-2)14-7-9-16(10-8-14)20(23)24/h3-10,17H,11-12H2,1-2H3
InChIKey BOVCUUCLRSQBKS-UHFFFAOYSA-N
Mol Weight 341.36 g/mol
Molecular Formula C19H19NO5
Exact Mass 341.126323 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4PXqOlhYIHP
Name 5-(4-Methylphenyl)-2-(4-nitrophenyl)-5-oxopentanoic acid methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 341.126322711 u
Formula C19H19NO5
InChI InChI=1S/C19H19NO5/c1-13-3-5-15(6-4-13)18(21)12-11-17(19(22)25-2)14-7-9-16(10-8-14)20(23)24/h3-10,17H,11-12H2,1-2H3
InChIKey BOVCUUCLRSQBKS-UHFFFAOYSA-N
Molecular Weight 341.363 g/mol
SMILES C=1(N(=O)=O)C=CC(C(C(=O)OC)CCC(C2=CC=C(C=C2)C)=O)=CC1