(E)-but-2-enedioic acid; (E)-2-methyl-1-(2-methylphenyl)-3-[4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]prop-2-en-1-one

Systemtic Name: (E)-but-2-enedioic acid; (E)-2-methyl-1-(2-methylphenyl)-3-[4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]prop-2-en-1-one Openeye Name: fumaric acid; (E)-2-methyl-1-(o-tolyl)-3-[4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]prop-2-en-1-one CAS Name: (E)-2-butenedioic acid; (E)-2-methyl-1-(2-methylphenyl)-3-[4-[2-(1-pyrrolidinyl)ethoxy]-2-(trifluoromethyl)phenyl]-2-propen-1-one IUPAC Name: (E)-but-2-enedioic acid; (E)-2-methyl-1-(2-methylphenyl)-3-[4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)phenyl]prop-2-en-1-one Traditional Name: fumaric acid; (E)-2-methyl-1-(o-tolyl)-3-[4-(2-pyrrolidinoethoxy)-2-(trifluoromethyl)phenyl]prop-2-en-1-one Formula: C28H30F3NO6 MolecularWeight: 533.53611

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)C(=CC2=C(C=C(C=C2)OCCN3CCCC3)C(F)(F)F)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C(=O)/C(=C/C2=C(C=C(C=C2)OCCN3CCCC3)C(F)(F)F)/C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H26F3NO2.C4H4O4/c1-17-7-3-4-8-21(17)23(29)18(2)15-19-9-10-20(16-22(19)24(25,26)27)30-14-13-28-11-5-6-12-28;5-3(6)1-2-4(7)8/h3-4,7-10,15-16H,5-6,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b18-15+;2-1+