(2-isocyano-4-pentyl-phenyl) 4-(7-acetyloxyheptyl)benzoate

Systemtic Name: (2-isocyano-4-pentyl-phenyl) 4-(7-acetyloxyheptyl)benzoate Openeye Name: (2-isocyano-4-pentyl-phenyl) 4-(7-acetoxyheptyl)benzoate CAS Name: 4-(7-acetyloxyheptyl)benzoic acid (2-isocyano-4-pentylphenyl) ester IUPAC Name: (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate Traditional Name: 4-(7-acetoxyheptyl)benzoic acid (4-amyl-2-isocyano-phenyl) ester Formula: C28H35NO4 MolecularWeight: 449.5818

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC(=C(C=C1)OC(=O)C2=CC=C(C=C2)CCCCCCCOC(=O)C)[N+]#[C-]

Isomeric SMILES

CCCCCC1=CC(=C(C=C1)OC(=O)C2=CC=C(C=C2)CCCCCCCOC(=O)C)[N+]#[C-]

InChI

InChI=1S/C28H35NO4/c1-4-5-9-13-24-16-19-27(26(21-24)29-3)33-28(31)25-17-14-23(15-18-25)12-10-7-6-8-11-20-32-22(2)30/h14-19,21H,4-13,20H2,1-2H3