(E)-but-2-enedioic acid; 5-methoxy-2-[(1-phenacylpiperidin-4-yl)methyl]-3H-isoindol-1-one

Systemtic Name: (E)-but-2-enedioic acid; 5-methoxy-2-[(1-phenacylpiperidin-4-yl)methyl]-3H-isoindol-1-one Openeye Name: fumaric acid; 5-methoxy-2-[(1-phenacyl-4-piperidyl)methyl]isoindolin-1-one CAS Name: (E)-2-butenedioic acid; 5-methoxy-2-[(1-phenacyl-4-piperidinyl)methyl]-3H-isoindol-1-one IUPAC Name: (E)-but-2-enedioic acid; 5-methoxy-2-[(1-phenacylpiperidin-4-yl)methyl]-3H-isoindol-1-one Traditional Name: fumaric acid; 5-methoxy-2-[(1-phenacyl-4-piperidyl)methyl]isoindolin-1-one Formula: C27H30N2O7 MolecularWeight: 494.5363

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(=O)N(C2)CC3CCN(CC3)CC(=O)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

COC1=CC2=C(C=C1)C(=O)N(C2)CC3CCN(CC3)CC(=O)C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H26N2O3.C4H4O4/c1-28-20-7-8-21-19(13-20)15-25(23(21)27)14-17-9-11-24(12-10-17)16-22(26)18-5-3-2-4-6-18;5-3(6)1-2-4(7)8/h2-8,13,17H,9-12,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+