(E)-but-2-enedioic acid; (2-chloranyl-5-methyl-phenyl)-(1-methylpiperidin-4-yl)methanone

Systemtic Name: (E)-but-2-enedioic acid; (2-chloranyl-5-methyl-phenyl)-(1-methylpiperidin-4-yl)methanone Openeye Name: (2-chloro-5-methyl-phenyl)-(1-methyl-4-piperidyl)methanone; fumaric acid CAS Name: (E)-2-butenedioic acid; (2-chloro-5-methylphenyl)-(1-methyl-4-piperidinyl)methanone IUPAC Name: (E)-but-2-enedioic acid; (2-chloro-5-methylphenyl)-(1-methylpiperidin-4-yl)methanone Traditional Name: (2-chloro-5-methyl-phenyl)-(1-methyl-4-piperidyl)methanone; fumaric acid Formula: C18H22ClNO5 MolecularWeight: 367.82398

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)Cl)C(=O)C2CCN(CC2)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)Cl)C(=O)C2CCN(CC2)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C14H18ClNO.C4H4O4/c1-10-3-4-13(15)12(9-10)14(17)11-5-7-16(2)8-6-11;5-3(6)1-2-4(7)8/h3-4,9,11H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+