(4-tert-butylphenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (4-tert-butylphenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (4-tert-butylphenyl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (4-tert-butylphenyl)methyl ester IUPAC Name: (4-tert-butylphenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (4-tert-butylbenzyl) ester Formula: C24H30N2O4 MolecularWeight: 410.506

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C24H30N2O4/c1-24(2,3)20-11-8-18(9-12-20)17-30-23(27)19-10-13-21(22(16-19)26(28)29)25-14-6-4-5-7-15-25/h8-13,16H,4-7,14-15,17H2,1-3H3