5-(4-octoxyphenyl)-2-[3,3,4-tris(fluoranyl)-2-heptyl-2H-1-benzofuran-5-yl]pyrimidine

Systemtic Name: 5-(4-octoxyphenyl)-2-[3,3,4-tris(fluoranyl)-2-heptyl-2H-1-benzofuran-5-yl]pyrimidine Openeye Name: 5-(4-octoxyphenyl)-2-(3,3,4-trifluoro-2-heptyl-2H-benzofuran-5-yl)pyrimidine CAS Name: 5-(4-octoxyphenyl)-2-(3,3,4-trifluoro-2-heptyl-2H-benzofuran-5-yl)pyrimidine IUPAC Name: 5-(4-octoxyphenyl)-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine Traditional Name: 5-(4-octoxyphenyl)-2-(3,3,4-trifluoro-2-heptyl-coumaran-5-yl)pyrimidine Formula: C33H41F3N2O2 MolecularWeight: 554.68605

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC=C(C=C1)C2=CN=C(N=C2)C3=C(C4=C(C=C3)OC(C4(F)F)CCCCCCC)F

Isomeric SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=CN=C(N=C2)C3=C(C4=C(C=C3)OC(C4(F)F)CCCCCCC)F

InChI

InChI=1S/C33H41F3N2O2/c1-3-5-7-9-11-13-21-39-26-17-15-24(16-18-26)25-22-37-32(38-23-25)27-19-20-28-30(31(27)34)33(35,36)29(40-28)14-12-10-8-6-4-2/h15-20,22-23,29H,3-14,21H2,1-2H3