[2-[(5-methoxy-2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-(3-bromanyl-1-adamantyl)ethanoate

Systemtic Name: [2-[(5-methoxy-2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-(3-bromanyl-1-adamantyl)ethanoate Openeye Name: [2-(5-methoxy-2-methyl-4-nitro-anilino)-2-oxo-ethyl] 2-(3-bromo-1-adamantyl)acetate CAS Name: 2-(3-bromo-1-adamantyl)acetic acid [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate Traditional Name: 2-(3-bromo-1-adamantyl)acetic acid [2-keto-2-(5-methoxy-2-methyl-4-nitro-anilino)ethyl] ester Formula: C22H27BrN2O6 MolecularWeight: 495.36358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)Br)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)Br)OC)[N+](=O)[O-]

InChI

InChI=1S/C22H27BrN2O6/c1-13-3-17(25(28)29)18(30-2)5-16(13)24-19(26)11-31-20(27)10-21-6-14-4-15(7-21)9-22(23,8-14)12-21/h3,5,14-15H,4,6-12H2,1-2H3,(H,24,26)