2-acetyloxybenzoic acid; 2-(3-azanylidene-5,6-diethoxy-4-fluoranyl-1H-isoindol-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-yl-phenyl)ethanone

Systemtic Name: 2-acetyloxybenzoic acid; 2-(3-azanylidene-5,6-diethoxy-4-fluoranyl-1H-isoindol-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-yl-phenyl)ethanone Openeye Name: 2-acetoxybenzoic acid; 1-(3-tert-butyl-4-methoxy-5-morpholino-phenyl)-2-(5,6-diethoxy-7-fluoro-1-imino-isoindolin-2-yl)ethanone CAS Name: 2-acetyloxybenzoic acid; 1-[3-tert-butyl-4-methoxy-5-(4-morpholinyl)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone IUPAC Name: 2-acetyloxybenzoic acid; 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone Traditional Name: 2-acetoxybenzoic acid; 1-(3-tert-butyl-4-methoxy-5-morpholino-phenyl)-2-(5,6-diethoxy-7-fluoro-1-imino-isoindolin-2-yl)ethanone Formula: C38H46FN3O9 MolecularWeight: 707.784943

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC.CC(=O)OC1=CC=CC=C1C(=O)O

Isomeric SMILES

CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC.CC(=O)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C29H38FN3O5.C9H8O4/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h13-15,31H,7-12,16-17H2,1-6H3;2-5H,1H3,(H,11,12)