ethanedioic acid; methyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanyl-propoxy]-3-methoxy-benzoate

Systemtic Name: ethanedioic acid; methyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanyl-propoxy]-3-methoxy-benzoate Openeye Name: methyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-propoxy]-3-methoxy-benzoate; oxalic acid CAS Name: 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoic acid methyl ester; oxalic acid IUPAC Name: methyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate; oxalic acid Traditional Name: 4-[2-hydroxy-3-(piperonylamino)propoxy]-3-methoxy-benzoic acid methyl ester; oxalic acid Formula: C22H25NO11 MolecularWeight: 479.434

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C(=O)OC)OCC(CNCC2=CC3=C(C=C2)OCO3)O.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=C(C=CC(=C1)C(=O)OC)OCC(CNCC2=CC3=C(C=C2)OCO3)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H23NO7.C2H2O4/c1-24-18-8-14(20(23)25-2)4-6-16(18)26-11-15(22)10-21-9-13-3-5-17-19(7-13)28-12-27-17;3-1(4)2(5)6/h3-8,15,21-22H,9-12H2,1-2H3;(H,3,4)(H,5,6)