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2-[(4-Chlorobenzoyl)(2-ethoxycarbonylbenzyl)methylene]-1,2,3,4,5,6-hexahydropyrimidine

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2-[(4-Chlorobenzoyl)(2-ethoxycarbonylbenzyl)methylene]-1,2,3,4,5,6-hexahydropyrimidine
SpectraBase Compound ID 4AB1pOBTr2f
InChI InChI=1S/C22H23ClN2O3/c1-2-28-22(27)18-7-4-3-6-16(18)14-19(21-24-12-5-13-25-21)20(26)15-8-10-17(23)11-9-15/h3-4,6-11,24-25H,2,5,12-14H2,1H3
InChIKey KLLBRGKCFNEGKA-UHFFFAOYSA-N
Mol Weight 398.89 g/mol
Molecular Formula C22H23ClN2O3
Exact Mass 398.13972 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2HsdD3kig70
Name 2-[(4-Chlorobenzoyl)(2-ethoxycarbonylbenzyl)methylene]-1,2,3,4,5,6-hexahydropyrimidine
Comments Computed using HOSE algorithm
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Exact Mass 398.139720306 u
Formula C22H23ClN2O3
InChI InChI=1S/C22H23ClN2O3/c1-2-28-22(27)18-7-4-3-6-16(18)14-19(21-24-12-5-13-25-21)20(26)15-8-10-17(23)11-9-15/h3-4,6-11,24-25H,2,5,12-14H2,1H3
InChIKey KLLBRGKCFNEGKA-UHFFFAOYSA-N
Molecular Weight 398.890 g/mol
SMILES C(=C1NCCCN1)(C(C1=CC=C(C=C1)Cl)=O)CC=1C(C(=O)OCC)=CC=CC1