(2-butan-2-yl-4,6-dinitro-phenyl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate

Systemtic Name: (2-butan-2-yl-4,6-dinitro-phenyl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate Openeye Name: (2,4-dinitro-6-sec-butyl-phenyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate CAS Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (2-butan-2-yl-4,6-dinitrophenyl) ester IUPAC Name: (2-butan-2-yl-4,6-dinitrophenyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate Traditional Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2,4-dinitro-6-sec-butyl-phenyl) ester Formula: C24H17ClF3N3O9 MolecularWeight: 583.85469

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC(=CC(=C1OC(=O)C2=C(C=CC(=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC(C)C1=CC(=CC(=C1OC(=O)C2=C(C=CC(=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C24H17ClF3N3O9/c1-3-12(2)16-9-14(29(33)34)10-20(31(37)38)22(16)40-23(32)17-11-15(5-6-19(17)30(35)36)39-21-7-4-13(8-18(21)25)24(26,27)28/h4-12H,3H2,1-2H3