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Methyl 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate
SpectraBase Compound ID 1BbHyi1sys6
InChI InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
InChIKey KSXLHOFDCDKQLH-UHFFFAOYSA-N
Mol Weight 411.46 g/mol
Molecular Formula C25H21N3O3
Exact Mass 411.158292 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HmGkgdvY5oS
Name Methyl 1-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate
Comments Computed using HOSE algorithm
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Exact Mass 411.158291545 u
Formula C25H21N3O3
InChI InChI=1S/C25H21N3O3/c1-3-31-25-27-22-10-6-9-21(24(29)30-2)23(22)28(25)16-17-11-13-18(14-12-17)20-8-5-4-7-19(20)15-26/h4-14H,3,16H2,1-2H3
InChIKey KSXLHOFDCDKQLH-UHFFFAOYSA-N
Molecular Weight 411.461 g/mol
SMILES C1=2N(C(=NC2C=CC=C1C(=O)OC)OCC)CC1=CC=C(C=C1)C1=C(C=CC=C1)C#N