(4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (4-tert-butyl-2,6-dimethylphenyl)methyl ester IUPAC Name: (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (4-tert-butyl-2,6-dimethyl-benzyl) ester Formula: C26H34N2O4 MolecularWeight: 438.55916

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-])C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-])C)C(C)(C)C

InChI

InChI=1S/C26H34N2O4/c1-18-14-21(26(3,4)5)15-19(2)22(18)17-32-25(29)20-10-11-23(24(16-20)28(30)31)27-12-8-6-7-9-13-27/h10-11,14-16H,6-9,12-13,17H2,1-5H3