[2-[(3,5-dimethyl-4-oxidanyl-phenyl)methylamino]-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [2-[(3,5-dimethyl-4-oxidanyl-phenyl)methylamino]-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [2-[(4-hydroxy-3,5-dimethyl-phenyl)methylamino]-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-2-oxoethyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-[(4-hydroxy-3,5-dimethyl-benzyl)amino]-2-keto-ethyl] ester Formula: C18H17ClN2O6 MolecularWeight: 392.79038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1O)C)CNC(=O)COC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC(=C1O)C)CNC(=O)COC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H17ClN2O6/c1-10-5-12(6-11(2)17(10)23)8-20-16(22)9-27-18(24)13-3-4-14(19)15(7-13)21(25)26/h3-7,23H,8-9H2,1-2H3,(H,20,22)