(E)-but-2-enedioic acid; (1-phenethyl-4-prop-2-ynyl-piperidin-4-yl) propanoate

Systemtic Name: (E)-but-2-enedioic acid; (1-phenethyl-4-prop-2-ynyl-piperidin-4-yl) propanoate Openeye Name: fumaric acid; (1-phenethyl-4-prop-2-ynyl-4-piperidyl) propanoate CAS Name: (E)-2-butenedioic acid; propanoic acid (1-phenethyl-4-prop-2-ynyl-4-piperidinyl) ester IUPAC Name: (E)-but-2-enedioic acid; (1-phenethyl-4-prop-2-ynylpiperidin-4-yl) propanoate Traditional Name: fumaric acid; propionic acid (1-phenethyl-4-propargyl-4-piperidyl) ester Formula: C23H29NO6 MolecularWeight: 415.47946

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1(CCN(CC1)CCC2=CC=CC=C2)CC#C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCC(=O)OC1(CCN(CC1)CCC2=CC=CC=C2)CC#C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H25NO2.C4H4O4/c1-3-11-19(22-18(21)4-2)12-15-20(16-13-19)14-10-17-8-6-5-7-9-17;5-3(6)1-2-4(7)8/h1,5-9H,4,10-16H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+