2-ethoxy-3-[4-[3-(4-methyl-3-nitro-phenoxy)-3-oxidanylidene-propoxy]phenyl]propanoic acid; 4-phenylsulfanylbutan-1-amine

Systemtic Name: 2-ethoxy-3-[4-[3-(4-methyl-3-nitro-phenoxy)-3-oxidanylidene-propoxy]phenyl]propanoic acid; 4-phenylsulfanylbutan-1-amine Openeye Name: 2-ethoxy-3-[4-[3-(4-methyl-3-nitro-phenoxy)-3-oxo-propoxy]phenyl]propanoic acid; 4-phenylsulfanylbutan-1-amine CAS Name: 2-ethoxy-3-[4-[3-(4-methyl-3-nitrophenoxy)-3-oxopropoxy]phenyl]propanoic acid; 4-(phenylthio)-1-butanamine IUPAC Name: 2-ethoxy-3-[4-[3-(4-methyl-3-nitrophenoxy)-3-oxopropoxy]phenyl]propanoic acid; 4-phenylsulfanylbutan-1-amine Traditional Name: 2-ethoxy-3-[4-[3-keto-3-(4-methyl-3-nitro-phenoxy)propoxy]phenyl]propionic acid; 4-(phenylthio)butylamine Formula: C31H38N2O8S MolecularWeight: 598.70702

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(CC1=CC=C(C=C1)OCCC(=O)OC2=CC(=C(C=C2)C)[N+](=O)[O-])C(=O)O.C1=CC=C(C=C1)SCCCCN

Isomeric SMILES

CCOC(CC1=CC=C(C=C1)OCCC(=O)OC2=CC(=C(C=C2)C)[N+](=O)[O-])C(=O)O.C1=CC=C(C=C1)SCCCCN

InChI

InChI=1S/C21H23NO8.C10H15NS/c1-3-28-19(21(24)25)12-15-5-8-16(9-6-15)29-11-10-20(23)30-17-7-4-14(2)18(13-17)22(26)27;11-8-4-5-9-12-10-6-2-1-3-7-10/h4-9,13,19H,3,10-12H2,1-2H3,(H,24,25);1-3,6-7H,4-5,8-9,11H2