2-[5-(1-adamantyl)-2,4-dimethoxy-phenyl]ethynyl benzoate

Systemtic Name: 2-[5-(1-adamantyl)-2,4-dimethoxy-phenyl]ethynyl benzoate Openeye Name: 2-[5-(1-adamantyl)-2,4-dimethoxy-phenyl]ethynyl benzoate CAS Name: benzoic acid 2-[5-(1-adamantyl)-2,4-dimethoxyphenyl]ethynyl ester IUPAC Name: 2-[5-(1-adamantyl)-2,4-dimethoxyphenyl]ethynyl benzoate Traditional Name: benzoic acid 2-[5-(1-adamantyl)-2,4-dimethoxy-phenyl]ethynyl ester Formula: C27H28O4 MolecularWeight: 416.50882

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1C#COC(=O)C2=CC=CC=C2)C34CC5CC(C3)CC(C5)C4)OC

Isomeric SMILES

COC1=CC(=C(C=C1C#COC(=O)C2=CC=CC=C2)C34CC5CC(C3)CC(C5)C4)OC

InChI

InChI=1S/C27H28O4/c1-29-24-14-25(30-2)23(27-15-18-10-19(16-27)12-20(11-18)17-27)13-22(24)8-9-31-26(28)21-6-4-3-5-7-21/h3-7,13-14,18-20H,10-12,15-17H2,1-2H3