2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl pyridine-3-carboxylate

Systemtic Name: 2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl pyridine-3-carboxylate Openeye Name: 2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid 2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl ester IUPAC Name: 2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl pyridine-3-carboxylate Traditional Name: nicotinic acid 2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl ester Formula: C28H31NO5 MolecularWeight: 461.54944

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Descriptors Computed from Structure

Canonical SMILES:

CC(OC)OCOC1=C(C=C(C=C1)C#COC(=O)C2=CN=CC=C2)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(OC)OCOC1=C(C=C(C=C1)C#COC(=O)C2=CN=CC=C2)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C28H31NO5/c1-19(31-2)33-18-34-26-6-5-20(7-9-32-27(30)24-4-3-8-29-17-24)13-25(26)28-14-21-10-22(15-28)12-23(11-21)16-28/h3-6,8,13,17,19,21-23H,10-12,14-16,18H2,1-2H3