methyl 4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzoate

Systemtic Name: methyl 4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzoate Openeye Name: methyl 4-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]benzoate CAS Name: 4-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]benzoate Traditional Name: 4-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-carbonyl]benzoic acid methyl ester Formula: C22H25N2O4+ MolecularWeight: 381.4449

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C22H24N2O4/c1-27-22(26)18-5-3-17(4-6-18)21(25)24-11-9-23(10-12-24)15-16-2-7-20-19(14-16)8-13-28-20/h2-7,14H,8-13,15H2,1H3/p+1