(E)-but-2-enedioic acid; N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxy-propyl]-4-phenyl-butan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxy-propyl]-4-phenyl-butan-1-amine Openeye Name: fumaric acid; N-(2-methoxy-3-thiochroman-8-yloxy-propyl)-4-phenyl-butan-1-amine CAS Name: (E)-2-butenedioic acid; N-[3-(3,4-dihydro-2H-1-benzothiopyran-8-yloxy)-2-methoxypropyl]-4-phenyl-1-butanamine IUPAC Name: (E)-but-2-enedioic acid; N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine Traditional Name: fumaric acid; (2-methoxy-3-thiochroman-8-yloxy-propyl)-(4-phenylbutyl)amine Formula: C27H35NO6S MolecularWeight: 501.6349

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Descriptors Computed from Structure

Canonical SMILES:

COC(CNCCCCC1=CC=CC=C1)COC2=CC=CC3=C2SCCC3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

COC(CNCCCCC1=CC=CC=C1)COC2=CC=CC3=C2SCCC3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H31NO2S.C4H4O4/c1-25-21(17-24-15-6-5-11-19-9-3-2-4-10-19)18-26-22-14-7-12-20-13-8-16-27-23(20)22;5-3(6)1-2-4(7)8/h2-4,7,9-10,12,14,21,24H,5-6,8,11,13,15-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+