ethyl 2-[4-[(4-chloranyl-1-oxidanylidene-2H-isoquinolin-3-yl)-methyl-amino]phenoxy]propanoate

Systemtic Name: ethyl 2-[4-[(4-chloranyl-1-oxidanylidene-2H-isoquinolin-3-yl)-methyl-amino]phenoxy]propanoate Openeye Name: ethyl 2-[4-[(4-chloro-1-oxo-2H-isoquinolin-3-yl)-methyl-amino]phenoxy]propanoate CAS Name: 2-[4-[(4-chloro-1-oxo-2H-isoquinolin-3-yl)-methylamino]phenoxy]propanoic acid ethyl ester IUPAC Name: ethyl 2-[4-[(4-chloro-1-oxo-2H-isoquinolin-3-yl)-methylamino]phenoxy]propanoate Traditional Name: 2-[4-[(4-chloro-1-keto-2H-isoquinolin-3-yl)-methyl-amino]phenoxy]propionic acid ethyl ester Formula: C21H21ClN2O4 MolecularWeight: 400.85544

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)OC1=CC=C(C=C1)N(C)C2=C(C3=CC=CC=C3C(=O)N2)Cl

Isomeric SMILES

CCOC(=O)C(C)OC1=CC=C(C=C1)N(C)C2=C(C3=CC=CC=C3C(=O)N2)Cl

InChI

InChI=1S/C21H21ClN2O4/c1-4-27-21(26)13(2)28-15-11-9-14(10-12-15)24(3)19-18(22)16-7-5-6-8-17(16)20(25)23-19/h5-13H,4H2,1-3H3,(H,23,25)