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

Systemtic Name: [3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-oxidanylidene-prop-1-ynyl] benzoate Openeye Name: [3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-oxo-prop-1-ynyl] benzoate CAS Name: benzoic acid [3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl] ester IUPAC Name: [3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl] benzoate Traditional Name: benzoic acid [3-[3-(1-adamantyl)-4-methoxy-phenyl]-3-keto-prop-1-ynyl] ester Formula: C27H26O4 MolecularWeight: 414.49294

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H26O4/c1-30-25-8-7-22(24(28)9-10-31-26(29)21-5-3-2-4-6-21)14-23(25)27-15-18-11-19(16-27)13-20(12-18)17-27/h2-8,14,18-20H,11-13,15-17H2,1H3