[4-[2,5-bis(aziridin-1-yl)-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]phenyl] benzoate

Systemtic Name: [4-[2,5-bis(aziridin-1-yl)-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]phenyl] benzoate Openeye Name: [4-[2,5-bis(aziridin-1-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]phenyl] benzoate CAS Name: benzoic acid [4-[2,5-bis(1-aziridinyl)-3,6-dioxo-1-cyclohexa-1,4-dienyl]phenyl] ester IUPAC Name: [4-[2,5-bis(aziridin-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]phenyl] benzoate Traditional Name: benzoic acid [4-(2,5-diethylenimino-3,6-diketo-cyclohexa-1,4-dien-1-yl)phenyl] ester Formula: C23H18N2O4 MolecularWeight: 386.40002

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Descriptors Computed from Structure

Canonical SMILES:

C1CN1C2=CC(=O)C(=C(C2=O)C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4)N5CC5

Isomeric SMILES

C1CN1C2=CC(=O)C(=C(C2=O)C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4)N5CC5

InChI

InChI=1S/C23H18N2O4/c26-19-14-18(24-10-11-24)22(27)20(21(19)25-12-13-25)15-6-8-17(9-7-15)29-23(28)16-4-2-1-3-5-16/h1-9,14H,10-13H2