ethyl 6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridine-3-carboxylate

Systemtic Name: ethyl 6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridine-3-carboxylate Openeye Name: ethyl 6-[2-(7-hexyl-4,4-dimethyl-chroman-6-yl)ethynyl]pyridine-3-carboxylate CAS Name: 6-[2-(7-hexyl-4,4-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[2-(7-hexyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyridine-3-carboxylate Traditional Name: 6-[2-(7-hexyl-4,4-dimethyl-chroman-6-yl)ethynyl]nicotinic acid ethyl ester Formula: C27H33NO3 MolecularWeight: 419.55582

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=NC=C(C=C3)C(=O)OCC)C(CCO2)(C)C

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=NC=C(C=C3)C(=O)OCC)C(CCO2)(C)C

InChI

InChI=1S/C27H33NO3/c1-5-7-8-9-10-20-18-25-24(27(3,4)15-16-31-25)17-21(20)11-13-23-14-12-22(19-28-23)26(29)30-6-2/h12,14,17-19H,5-10,15-16H2,1-4H3