3-oxidanylideneoctan-2-yl 4-(5-heptylpyrimidin-2-yl)benzoate

Systemtic Name: 3-oxidanylideneoctan-2-yl 4-(5-heptylpyrimidin-2-yl)benzoate Openeye Name: (1-methyl-2-oxo-heptyl) 4-(5-heptylpyrimidin-2-yl)benzoate CAS Name: 4-(5-heptyl-2-pyrimidinyl)benzoic acid 3-oxooctan-2-yl ester IUPAC Name: 3-oxooctan-2-yl 4-(5-heptylpyrimidin-2-yl)benzoate Traditional Name: 4-(5-heptylpyrimidin-2-yl)benzoic acid (2-keto-1-methyl-heptyl) ester Formula: C26H36N2O3 MolecularWeight: 424.57564

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H36N2O3/c1-4-6-8-9-11-12-21-18-27-25(28-19-21)22-14-16-23(17-15-22)26(30)31-20(3)24(29)13-10-7-5-2/h14-20H,4-13H2,1-3H3