pent-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxidanylidene-cyclohexa-2,4-diene-1-carboxylate

Systemtic Name: pent-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxidanylidene-cyclohexa-2,4-diene-1-carboxylate Openeye Name: pent-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxo-cyclohexa-2,4-diene-1-carboxylate CAS Name: 1-methyl-4-(5-octyl-2-pyrimidinyl)-6-oxo-1-cyclohexa-2,4-dienecarboxylic acid pent-1-ynyl ester IUPAC Name: pent-1-ynyl 1-methyl-4-(5-octylpyrimidin-2-yl)-6-oxocyclohexa-2,4-diene-1-carboxylate Traditional Name: 6-keto-1-methyl-4-(5-octylpyrimidin-2-yl)cyclohexa-2,4-diene-1-carboxylic acid pent-1-ynyl ester Formula: C25H32N2O3 MolecularWeight: 408.53318

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CN=C(N=C1)C2=CC(=O)C(C=C2)(C)C(=O)OC#CCCC

Isomeric SMILES

CCCCCCCCC1=CN=C(N=C1)C2=CC(=O)C(C=C2)(C)C(=O)OC#CCCC

InChI

InChI=1S/C25H32N2O3/c1-4-6-8-9-10-11-13-20-18-26-23(27-19-20)21-14-15-25(3,22(28)17-21)24(29)30-16-12-7-5-2/h14-15,17-19H,4-11,13H2,1-3H3