(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-morpholin-4-yl-5-nitro-benzoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-morpholin-4-yl-5-nitro-benzoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-morpholino-5-nitro-benzoate CAS Name: 2-(4-morpholinyl)-5-nitrobenzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-morpholin-4-yl-5-nitrobenzoate Traditional Name: 2-morpholino-5-nitro-benzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C21H21ClN2O7 MolecularWeight: 448.85364

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4)Cl)OC1

InChI

InChI=1S/C21H21ClN2O7/c22-17-10-14(11-19-20(17)30-7-1-6-29-19)13-31-21(25)16-12-15(24(26)27)2-3-18(16)23-4-8-28-9-5-23/h2-3,10-12H,1,4-9,13H2