(E)-but-2-enedioic acid; 5-methyl-2-[2-(1-phenethylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one

Systemtic Name: (E)-but-2-enedioic acid; 5-methyl-2-[2-(1-phenethylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one Openeye Name: fumaric acid; 5-methyl-2-[2-(1-phenethyl-4-piperidyl)ethyl]-1,2-benzoxazol-3-one CAS Name: (E)-2-butenedioic acid; 5-methyl-2-[2-(1-phenethyl-4-piperidinyl)ethyl]-1,2-benzoxazol-3-one IUPAC Name: (E)-but-2-enedioic acid; 5-methyl-2-[2-(1-phenethylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one Traditional Name: fumaric acid; 5-methyl-2-[2-(1-phenethyl-4-piperidyl)ethyl]indoxazen-3-one Formula: C27H32N2O6 MolecularWeight: 480.55278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)ON(C2=O)CCC3CCN(CC3)CCC4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)ON(C2=O)CCC3CCN(CC3)CCC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H28N2O2.C4H4O4/c1-18-7-8-22-21(17-18)23(26)25(27-22)16-12-20-10-14-24(15-11-20)13-9-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-8,17,20H,9-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+