ethyl 6-[2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)ethynyl]pyridine-3-carboxylate

Systemtic Name: ethyl 6-[2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)ethynyl]pyridine-3-carboxylate Openeye Name: ethyl 6-[2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)ethynyl]pyridine-3-carboxylate CAS Name: 6-[2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)ethynyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)ethynyl]pyridine-3-carboxylate Traditional Name: 6-[2-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)ethynyl]nicotinic acid ethyl ester Formula: C21H21NO4 MolecularWeight: 351.39574

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)OCC(CO3)(C)C

Isomeric SMILES

CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)OCC(CO3)(C)C

InChI

InChI=1S/C21H21NO4/c1-4-24-20(23)16-7-9-17(22-12-16)8-5-15-6-10-18-19(11-15)26-14-21(2,3)13-25-18/h6-7,9-12H,4,13-14H2,1-3H3