methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: methyl 3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazinyl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-(coumaran-5-ylmethyl)piperazine-1-carbonyl]-5-nitro-benzoic acid methyl ester Formula: C22H23N3O6 MolecularWeight: 425.43452

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O6/c1-30-22(27)18-11-17(12-19(13-18)25(28)29)21(26)24-7-5-23(6-8-24)14-15-2-3-20-16(10-15)4-9-31-20/h2-3,10-13H,4-9,14H2,1H3