(E)-but-2-enedioic acid; 7-[1-oxidanyl-2-(4-phenylbutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one

Systemtic Name: (E)-but-2-enedioic acid; 7-[1-oxidanyl-2-(4-phenylbutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one Openeye Name: fumaric acid; 7-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]ethyl]-4H-1,4-benzoxazin-3-one CAS Name: (E)-2-butenedioic acid; 7-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one IUPAC Name: (E)-but-2-enedioic acid; 7-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one Traditional Name: fumaric acid; 7-[1-hydroxy-2-[(1-methyl-3-phenyl-propyl)amino]ethyl]-4H-1,4-benzoxazin-3-one Formula: C24H28N2O7 MolecularWeight: 456.48832

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=CC=C1)NCC(C2=CC3=C(C=C2)NC(=O)CO3)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(CCC1=CC=CC=C1)NCC(C2=CC3=C(C=C2)NC(=O)CO3)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H24N2O3.C4H4O4/c1-14(7-8-15-5-3-2-4-6-15)21-12-18(23)16-9-10-17-19(11-16)25-13-20(24)22-17;5-3(6)1-2-4(7)8/h2-6,9-11,14,18,21,23H,7-8,12-13H2,1H3,(H,22,24);1-2H,(H,5,6)(H,7,8)/b;2-1+