methyl 4-[3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-oxidanylidene-prop-1-ynyl]benzoate

Systemtic Name: methyl 4-[3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-oxidanylidene-prop-1-ynyl]benzoate Openeye Name: methyl 4-[3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-oxo-prop-1-ynyl]benzoate CAS Name: 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid methyl ester IUPAC Name: methyl 4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoate Traditional Name: 4-[3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-keto-prop-1-ynyl]benzoic acid methyl ester Formula: C28H28O4 MolecularWeight: 428.51952

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)C#CC2=CC=C(C=C2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)C#CC2=CC=C(C=C2)C(=O)OC)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C28H28O4/c1-31-26-10-8-23(25(29)9-5-18-3-6-22(7-4-18)27(30)32-2)14-24(26)28-15-19-11-20(16-28)13-21(12-19)17-28/h3-4,6-8,10,14,19-21H,11-13,15-17H2,1-2H3