methyl 4-[[[3-[(4-methoxycarbonylphenyl)methylimino]isoindol-1-yl]amino]methyl]benzoate hydrate

Systemtic Name: methyl 4-[[[3-[(4-methoxycarbonylphenyl)methylimino]isoindol-1-yl]amino]methyl]benzoate hydrate Openeye Name: methyl 4-[[[3-[(4-methoxycarbonylphenyl)methylimino]isoindol-1-yl]amino]methyl]benzoate hydrate CAS Name: 4-[[[3-[(4-methoxycarbonylphenyl)methylimino]-1-isoindolyl]amino]methyl]benzoic acid methyl ester hydrate IUPAC Name: methyl 4-[[[3-[(4-methoxycarbonylphenyl)methylimino]isoindol-1-yl]amino]methyl]benzoate hydrate Traditional Name: 4-[[[3-(4-carbomethoxybenzyl)iminoisoindol-1-yl]amino]methyl]benzoic acid methyl ester hydrate Formula: C26H25N3O5 MolecularWeight: 459.4938

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC2=NC(=NCC3=CC=C(C=C3)C(=O)OC)C4=CC=CC=C42.O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC2=NC(=NCC3=CC=C(C=C3)C(=O)OC)C4=CC=CC=C42.O

InChI

InChI=1S/C26H23N3O4.H2O/c1-32-25(30)19-11-7-17(8-12-19)15-27-23-21-5-3-4-6-22(21)24(29-23)28-16-18-9-13-20(14-10-18)26(31)33-2;/h3-14H,15-16H2,1-2H3,(H,27,28,29);1H2