[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-[bis(fluoranyl)methoxy]-5-methoxy-2-nitro-benzoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 4-[bis(fluoranyl)methoxy]-5-methoxy-2-nitro-benzoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitro-benzoate CAS Name: 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate Traditional Name: 4-(difluoromethoxy)-5-methoxy-2-nitro-benzoic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C21H24F2N2O7 MolecularWeight: 454.421266

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])OC(F)F

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])OC(F)F

InChI

InChI=1S/C21H24F2N2O7/c1-30-16-5-14(15(25(28)29)6-17(16)32-20(22)23)19(27)31-10-18(26)24-21-7-11-2-12(8-21)4-13(3-11)9-21/h5-6,11-13,20H,2-4,7-10H2,1H3,(H,24,26)