(E)-but-2-enedioic acid; 2-chloranyl-4-[5-(pyrrolidin-1-ylmethyl)pyridin-3-yl]phenol

Systemtic Name: (E)-but-2-enedioic acid; 2-chloranyl-4-[5-(pyrrolidin-1-ylmethyl)pyridin-3-yl]phenol Openeye Name: 2-chloro-4-[5-(pyrrolidin-1-ylmethyl)-3-pyridyl]phenol; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-chloro-4-[5-(1-pyrrolidinylmethyl)-3-pyridinyl]phenol IUPAC Name: (E)-but-2-enedioic acid; 2-chloro-4-[5-(pyrrolidin-1-ylmethyl)pyridin-3-yl]phenol Traditional Name: 2-chloro-4-[5-(pyrrolidinomethyl)-3-pyridyl]phenol; fumaric acid Formula: C20H21ClN2O5 MolecularWeight: 404.84414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)CC2=CN=CC(=C2)C3=CC(=C(C=C3)O)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCN(C1)CC2=CN=CC(=C2)C3=CC(=C(C=C3)O)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H17ClN2O.C4H4O4/c17-15-8-13(3-4-16(15)20)14-7-12(9-18-10-14)11-19-5-1-2-6-19;5-3(6)1-2-4(7)8/h3-4,7-10,20H,1-2,5-6,11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+