(2,3-dicyano-4-pentyl-phenyl) 4-(1-propyl-4-bicyclo[2.2.2]octanyl)benzoate

Systemtic Name: (2,3-dicyano-4-pentyl-phenyl) 4-(1-propyl-4-bicyclo[2.2.2]octanyl)benzoate Openeye Name: (2,3-dicyano-4-pentyl-phenyl) 4-(1-propyl-4-bicyclo[2.2.2]octanyl)benzoate CAS Name: 4-(1-propyl-4-bicyclo[2.2.2]octanyl)benzoic acid (2,3-dicyano-4-pentylphenyl) ester IUPAC Name: (2,3-dicyano-4-pentylphenyl) 4-(1-propyl-4-bicyclo[2.2.2]octanyl)benzoate Traditional Name: 4-(1-propyl-4-bicyclo[2.2.2]octanyl)benzoic acid (4-amyl-2,3-dicyano-phenyl) ester Formula: C31H36N2O2 MolecularWeight: 468.62974

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(C(=C(C=C1)OC(=O)C2=CC=C(C=C2)C34CCC(CC3)(CC4)CCC)C#N)C#N

Isomeric SMILES

CCCCCC1=C(C(=C(C=C1)OC(=O)C2=CC=C(C=C2)C34CCC(CC3)(CC4)CCC)C#N)C#N

InChI

InChI=1S/C31H36N2O2/c1-3-5-6-7-23-10-13-28(27(22-33)26(23)21-32)35-29(34)24-8-11-25(12-9-24)31-18-15-30(14-4-2,16-19-31)17-20-31/h8-13H,3-7,14-20H2,1-2H3