(2-cyanophenyl)methyl 3-(3,4-dimethylphenyl)adamantane-1-carboxylate

Systemtic Name: (2-cyanophenyl)methyl 3-(3,4-dimethylphenyl)adamantane-1-carboxylate Openeye Name: (2-cyanophenyl)methyl 3-(3,4-dimethylphenyl)adamantane-1-carboxylate CAS Name: 3-(3,4-dimethylphenyl)-1-adamantanecarboxylic acid (2-cyanophenyl)methyl ester IUPAC Name: (2-cyanophenyl)methyl 3-(3,4-dimethylphenyl)adamantane-1-carboxylate Traditional Name: 3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid (2-cyanobenzyl) ester Formula: C27H29NO2 MolecularWeight: 399.52466

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC5=CC=CC=C5C#N)C

Isomeric SMILES

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC5=CC=CC=C5C#N)C

InChI

InChI=1S/C27H29NO2/c1-18-7-8-24(9-19(18)2)26-11-20-10-21(12-26)14-27(13-20,17-26)25(29)30-16-23-6-4-3-5-22(23)15-28/h3-9,20-21H,10-14,16-17H2,1-2H3