(E)-but-2-enedioic acid; 6-methyl-3-[2-(1-phenethylpiperidin-4-yl)ethoxy]-1,2-benzoxazole

Systemtic Name: (E)-but-2-enedioic acid; 6-methyl-3-[2-(1-phenethylpiperidin-4-yl)ethoxy]-1,2-benzoxazole Openeye Name: fumaric acid; 6-methyl-3-[2-(1-phenethyl-4-piperidyl)ethoxy]-1,2-benzoxazole CAS Name: (E)-2-butenedioic acid; 6-methyl-3-[2-(1-phenethyl-4-piperidinyl)ethoxy]-1,2-benzoxazole IUPAC Name: (E)-but-2-enedioic acid; 6-methyl-3-[2-(1-phenethylpiperidin-4-yl)ethoxy]-1,2-benzoxazole Traditional Name: fumaric acid; 6-methyl-3-[2-(1-phenethyl-4-piperidyl)ethoxy]indoxazene Formula: C27H32N2O6 MolecularWeight: 480.55278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=NO2)OCCC3CCN(CC3)CCC4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)C(=NO2)OCCC3CCN(CC3)CCC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H28N2O2.C4H4O4/c1-18-7-8-21-22(17-18)27-24-23(21)26-16-12-20-10-14-25(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+