[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 4-ethoxy-5-methoxy-2-nitro-benzoate CAS Name: 4-ethoxy-5-methoxy-2-nitrobenzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate Traditional Name: 4-ethoxy-5-methoxy-2-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OCC(=O)N2CCC3=CC=CC=C3C2)OC

Isomeric SMILES

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OCC(=O)N2CCC3=CC=CC=C3C2)OC

InChI

InChI=1S/C21H22N2O7/c1-3-29-19-11-17(23(26)27)16(10-18(19)28-2)21(25)30-13-20(24)22-9-8-14-6-4-5-7-15(14)12-22/h4-7,10-11H,3,8-9,12-13H2,1-2H3