[3-ethoxy-1,1,1-tris(fluoranyl)propan-2-yl] 2-(4-heptoxyphenyl)pyrimidine-5-carboxylate

Systemtic Name: [3-ethoxy-1,1,1-tris(fluoranyl)propan-2-yl] 2-(4-heptoxyphenyl)pyrimidine-5-carboxylate Openeye Name: [1-(ethoxymethyl)-2,2,2-trifluoro-ethyl] 2-(4-heptoxyphenyl)pyrimidine-5-carboxylate CAS Name: 2-(4-heptoxyphenyl)-5-pyrimidinecarboxylic acid (3-ethoxy-1,1,1-trifluoropropan-2-yl) ester IUPAC Name: (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-(4-heptoxyphenyl)pyrimidine-5-carboxylate Traditional Name: 2-(4-heptoxyphenyl)pyrimidine-5-carboxylic acid [1-(ethoxymethyl)-2,2,2-trifluoro-ethyl] ester Formula: C23H29F3N2O4 MolecularWeight: 454.48257

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=CC=C(C=C1)C2=NC=C(C=N2)C(=O)OC(COCC)C(F)(F)F

Isomeric SMILES

CCCCCCCOC1=CC=C(C=C1)C2=NC=C(C=N2)C(=O)OC(COCC)C(F)(F)F

InChI

InChI=1S/C23H29F3N2O4/c1-3-5-6-7-8-13-31-19-11-9-17(10-12-19)21-27-14-18(15-28-21)22(29)32-20(16-30-4-2)23(24,25)26/h9-12,14-15,20H,3-8,13,16H2,1-2H3