[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 2-(6-nitro-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoate

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 2-(6-nitro-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetate CAS Name: 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetate Traditional Name: 2-(3-keto-6-nitro-1,4-benzoxazin-4-yl)acetic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C21H20N2O7 MolecularWeight: 412.3927

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)CN2C(=O)COC3=C2C=C(C=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)CN2C(=O)COC3=C2C=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C21H20N2O7/c1-12-4-5-15(8-13(12)2)21(26)14(3)30-20(25)10-22-17-9-16(23(27)28)6-7-18(17)29-11-19(22)24/h4-9,14H,10-11H2,1-3H3/t14-/m0/s1