(7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (7,8-dimethyl-2-oxo-chromen-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (7,8-dimethyl-2-oxo-1-benzopyran-4-yl)methyl ester IUPAC Name: (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-keto-7,8-dimethyl-chromen-4-yl)methyl ester Formula: C25H26N2O6 MolecularWeight: 450.48374

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(=CC(=O)O2)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C2=C(C=C1)C(=CC(=O)O2)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C

InChI

InChI=1S/C25H26N2O6/c1-16-7-9-20-19(14-23(28)33-24(20)17(16)2)15-32-25(29)18-8-10-21(22(13-18)27(30)31)26-11-5-3-4-6-12-26/h7-10,13-14H,3-6,11-12,15H2,1-2H3