(7-methyl-2-oxidanylidene-6-propan-2-yl-chromen-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (7-methyl-2-oxidanylidene-6-propan-2-yl-chromen-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (7-methyl-2-oxo-6-propan-2-yl-1-benzopyran-4-yl)methyl ester IUPAC Name: (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (6-isopropyl-2-keto-7-methyl-chromen-4-yl)methyl ester Formula: C27H30N2O6 MolecularWeight: 478.5369

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C(C)C

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C(C)C

InChI

InChI=1S/C27H30N2O6/c1-17(2)21-15-22-20(14-26(30)35-25(22)12-18(21)3)16-34-27(31)19-8-9-23(24(13-19)29(32)33)28-10-6-4-5-7-11-28/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3