[4-[bis(fluoranyl)methoxy]-5-methoxy-2-nitro-phenyl]methyl 3-bromanyladamantane-1-carboxylate

Systemtic Name: [4-[bis(fluoranyl)methoxy]-5-methoxy-2-nitro-phenyl]methyl 3-bromanyladamantane-1-carboxylate Openeye Name: [4-(difluoromethoxy)-5-methoxy-2-nitro-phenyl]methyl 3-bromoadamantane-1-carboxylate CAS Name: 3-bromo-1-adamantanecarboxylic acid [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl ester IUPAC Name: [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-bromoadamantane-1-carboxylate Traditional Name: 3-bromoadamantane-1-carboxylic acid [4-(difluoromethoxy)-5-methoxy-2-nitro-benzyl] ester Formula: C20H22BrF2NO6 MolecularWeight: 490.292586

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)COC(=O)C23CC4CC(C2)CC(C4)(C3)Br)[N+](=O)[O-])OC(F)F

Isomeric SMILES

COC1=C(C=C(C(=C1)COC(=O)C23CC4CC(C2)CC(C4)(C3)Br)[N+](=O)[O-])OC(F)F

InChI

InChI=1S/C20H22BrF2NO6/c1-28-15-3-13(14(24(26)27)4-16(15)30-18(22)23)9-29-17(25)19-5-11-2-12(6-19)8-20(21,7-11)10-19/h3-4,11-12,18H,2,5-10H2,1H3