butyl 4-[3-(azepan-1-yl)-4-chloranyl-2,5-bis(oxidanylidene)pyrrol-1-yl]benzoate

Systemtic Name: butyl 4-[3-(azepan-1-yl)-4-chloranyl-2,5-bis(oxidanylidene)pyrrol-1-yl]benzoate Openeye Name: butyl 4-[3-(azepan-1-yl)-4-chloro-2,5-dioxo-pyrrol-1-yl]benzoate CAS Name: 4-[3-(1-azepanyl)-4-chloro-2,5-dioxo-1-pyrrolyl]benzoic acid butyl ester IUPAC Name: butyl 4-[3-(azepan-1-yl)-4-chloro-2,5-dioxopyrrol-1-yl]benzoate Traditional Name: 4-[3-(azepan-1-yl)-4-chloro-2,5-diketo-3-pyrrolin-1-yl]benzoic acid butyl ester Formula: C21H25ClN2O4 MolecularWeight: 404.8872

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)N3CCCCCC3

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)Cl)N3CCCCCC3

InChI

InChI=1S/C21H25ClN2O4/c1-2-3-14-28-21(27)15-8-10-16(11-9-15)24-19(25)17(22)18(20(24)26)23-12-6-4-5-7-13-23/h8-11H,2-7,12-14H2,1H3