(E)-but-2-enedioic acid; 2-[2-(4-tert-butylphenyl)-2-phenylmethoxy-piperidin-1-yl]hexanoic acid

Systemtic Name: (E)-but-2-enedioic acid; 2-[2-(4-tert-butylphenyl)-2-phenylmethoxy-piperidin-1-yl]hexanoic acid Openeye Name: 2-[2-benzyloxy-2-(4-tert-butylphenyl)-1-piperidyl]hexanoic acid; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-[2-(4-tert-butylphenyl)-2-phenylmethoxy-1-piperidinyl]hexanoic acid IUPAC Name: (E)-but-2-enedioic acid; 2-[2-(4-tert-butylphenyl)-2-phenylmethoxypiperidin-1-yl]hexanoic acid Traditional Name: 2-[2-benzoxy-2-(4-tert-butylphenyl)piperidino]hexanoic acid; fumaric acid Formula: C32H43NO7 MolecularWeight: 553.68632

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)N1CCCCC1(C2=CC=C(C=C2)C(C)(C)C)OCC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCC(C(=O)O)N1CCCCC1(C2=CC=C(C=C2)C(C)(C)C)OCC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C28H39NO3.C4H4O4/c1-5-6-14-25(26(30)31)29-20-11-10-19-28(29,32-21-22-12-8-7-9-13-22)24-17-15-23(16-18-24)27(2,3)4;5-3(6)1-2-4(7)8/h7-9,12-13,15-18,25H,5-6,10-11,14,19-21H2,1-4H3,(H,30,31);1-2H,(H,5,6)(H,7,8)/b;2-1+