[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenyl] adamantane-1-carboxylate

Systemtic Name: [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenyl] adamantane-1-carboxylate Openeye Name: [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenyl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenyl] ester Formula: C28H27N3O3 MolecularWeight: 453.53228

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3N2)OC(=O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3N2)OC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H27N3O3/c1-33-25-12-17(11-21(16-29)26-30-22-4-2-3-5-23(22)31-26)6-7-24(25)34-27(32)28-13-18-8-19(14-28)10-20(9-18)15-28/h2-7,11-12,18-20H,8-10,13-15H2,1H3,(H,30,31)/b21-11+