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

Systemtic Name: oct-1-ynyl 4-(5-heptylpyrimidin-2-yl)-1-methyl-6-oxidanylidene-cyclohexa-2,4-diene-1-carboxylate Openeye Name: oct-1-ynyl 4-(5-heptylpyrimidin-2-yl)-1-methyl-6-oxo-cyclohexa-2,4-diene-1-carboxylate CAS Name: 4-(5-heptyl-2-pyrimidinyl)-1-methyl-6-oxo-1-cyclohexa-2,4-dienecarboxylic acid oct-1-ynyl ester IUPAC Name: oct-1-ynyl 4-(5-heptylpyrimidin-2-yl)-1-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate Traditional Name: 4-(5-heptylpyrimidin-2-yl)-6-keto-1-methyl-cyclohexa-2,4-diene-1-carboxylic acid oct-1-ynyl ester Formula: C27H36N2O3 MolecularWeight: 436.58634

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CN=C(N=C1)C2=CC(=O)C(C=C2)(C)C(=O)OC#CCCCCCC

Isomeric SMILES

CCCCCCCC1=CN=C(N=C1)C2=CC(=O)C(C=C2)(C)C(=O)OC#CCCCCCC

InChI

InChI=1S/C27H36N2O3/c1-4-6-8-10-12-14-18-32-26(31)27(3)17-16-23(19-24(27)30)25-28-20-22(21-29-25)15-13-11-9-7-5-2/h16-17,19-21H,4-13,15H2,1-3H3