(E)-but-2-enedioic acid; 3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl N-phenylcarbamate

Systemtic Name: (E)-but-2-enedioic acid; 3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl N-phenylcarbamate Openeye Name: fumaric acid; 3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl N-phenylcarbamate CAS Name: (E)-2-butenedioic acid; N-phenylcarbamic acid 3-[3-(2-methoxyphenoxy)-1-pyrrolidinyl]propyl ester IUPAC Name: (E)-but-2-enedioic acid; 3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl N-phenylcarbamate Traditional Name: fumaric acid; N-phenylcarbamic acid 3-[3-(2-methoxyphenoxy)pyrrolidino]propyl ester Formula: C46H56N4O12 MolecularWeight: 856.95644

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1OC2CCN(C2)CCCOC(=O)NC3=CC=CC=C3.COC1=CC=CC=C1OC2CCN(C2)CCCOC(=O)NC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

COC1=CC=CC=C1OC2CCN(C2)CCCOC(=O)NC3=CC=CC=C3.COC1=CC=CC=C1OC2CCN(C2)CCCOC(=O)NC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C21H26N2O4.C4H4O4/c2*1-25-19-10-5-6-11-20(19)27-18-12-14-23(16-18)13-7-15-26-21(24)22-17-8-3-2-4-9-17;5-3(6)1-2-4(7)8/h2*2-6,8-11,18H,7,12-16H2,1H3,(H,22,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+