6-[2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl]pyridine-3-carboxylic acid

Systemtic Name: 6-[2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl]pyridine-3-carboxylic acid Openeye Name: 6-[2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl]pyridine-3-carboxylic acid CAS Name: 6-[2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl]-3-pyridinecarboxylic acid IUPAC Name: 6-[2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl]pyridine-3-carboxylic acid Traditional Name: 6-[2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]ethynyl]nicotinic acid Formula: C28H31NO5 MolecularWeight: 461.54944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(OC)OCOC1=C(C=C(C=C1)C#CC2=NC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC(OC)OCOC1=C(C=C(C=C1)C#CC2=NC=C(C=C2)C(=O)O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C28H31NO5/c1-18(32-2)33-17-34-26-8-4-19(3-6-24-7-5-23(16-29-24)27(30)31)12-25(26)28-13-20-9-21(14-28)11-22(10-20)15-28/h4-5,7-8,12,16,18,20-22H,9-11,13-15,17H2,1-2H3,(H,30,31)