(1-cyano-2-methyl-propyl) 4-[2,3-bis(fluoranyl)-4-heptoxy-phenyl]-3-fluoranyl-benzoate

Systemtic Name: (1-cyano-2-methyl-propyl) 4-[2,3-bis(fluoranyl)-4-heptoxy-phenyl]-3-fluoranyl-benzoate Openeye Name: (1-cyano-2-methyl-propyl) 4-(2,3-difluoro-4-heptoxy-phenyl)-3-fluoro-benzoate CAS Name: 4-(2,3-difluoro-4-heptoxyphenyl)-3-fluorobenzoic acid (1-cyano-2-methylpropyl) ester IUPAC Name: (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)-3-fluorobenzoate Traditional Name: 4-(2,3-difluoro-4-heptoxy-phenyl)-3-fluoro-benzoic acid (1-cyano-2-methyl-propyl) ester Formula: C25H28F3NO3 MolecularWeight: 447.48993

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=C(C(=C(C=C1)C2=C(C=C(C=C2)C(=O)OC(C#N)C(C)C)F)F)F

Isomeric SMILES

CCCCCCCOC1=C(C(=C(C=C1)C2=C(C=C(C=C2)C(=O)OC(C#N)C(C)C)F)F)F

InChI

InChI=1S/C25H28F3NO3/c1-4-5-6-7-8-13-31-21-12-11-19(23(27)24(21)28)18-10-9-17(14-20(18)26)25(30)32-22(15-29)16(2)3/h9-12,14,16,22H,4-8,13H2,1-3H3