oxane; [2-(2-propylpyrimidin-4-yl)phenyl] 6-methyloctanoate

Systemtic Name: oxane; [2-(2-propylpyrimidin-4-yl)phenyl] 6-methyloctanoate Openeye Name: [2-(2-propylpyrimidin-4-yl)phenyl] 6-methyloctanoate; tetrahydropyran CAS Name: 6-methyloctanoic acid [2-(2-propyl-4-pyrimidinyl)phenyl] ester; oxane IUPAC Name: oxane; [2-(2-propylpyrimidin-4-yl)phenyl] 6-methyloctanoate Traditional Name: 6-methylcaprylic acid [2-(2-propylpyrimidin-4-yl)phenyl] ester; tetrahydropyran Formula: C27H40N2O3 MolecularWeight: 440.6181

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC=CC(=N1)C2=CC=CC=C2OC(=O)CCCCC(C)CC.C1CCOCC1

Isomeric SMILES

CCCC1=NC=CC(=N1)C2=CC=CC=C2OC(=O)CCCCC(C)CC.C1CCOCC1

InChI

InChI=1S/C22H30N2O2.C5H10O/c1-4-10-21-23-16-15-19(24-21)18-12-7-8-13-20(18)26-22(25)14-9-6-11-17(3)5-2;1-2-4-6-5-3-1/h7-8,12-13,15-17H,4-6,9-11,14H2,1-3H3;1-5H2