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

Systemtic Name: oct-1-ynyl 4-(5-hexylpyrimidin-2-yl)-1-methyl-6-oxidanylidene-cyclohexa-2,4-diene-1-carboxylate Openeye Name: oct-1-ynyl 4-(5-hexylpyrimidin-2-yl)-1-methyl-6-oxo-cyclohexa-2,4-diene-1-carboxylate CAS Name: 4-(5-hexyl-2-pyrimidinyl)-1-methyl-6-oxo-1-cyclohexa-2,4-dienecarboxylic acid oct-1-ynyl ester IUPAC Name: oct-1-ynyl 4-(5-hexylpyrimidin-2-yl)-1-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate Traditional Name: 4-(5-hexylpyrimidin-2-yl)-6-keto-1-methyl-cyclohexa-2,4-diene-1-carboxylic acid oct-1-ynyl ester Formula: C26H34N2O3 MolecularWeight: 422.55976

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC#COC(=O)C1(C=CC(=CC1=O)C2=NC=C(C=N2)CCCCCC)C

Isomeric SMILES

CCCCCCC#COC(=O)C1(C=CC(=CC1=O)C2=NC=C(C=N2)CCCCCC)C

InChI

InChI=1S/C26H34N2O3/c1-4-6-8-10-11-13-17-31-25(30)26(3)16-15-22(18-23(26)29)24-27-19-21(20-28-24)14-12-9-7-5-2/h15-16,18-20H,4-12,14H2,1-3H3