methyl 4-[(S)-(6-oxidanyl-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate

Systemtic Name: methyl 4-[(S)-(6-oxidanyl-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate Openeye Name: methyl 4-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate CAS Name: 4-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenyl-1-piperazinyl)methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methyl]benzoate Traditional Name: 4-[(S)-(6-hydroxy-1,3-benzodioxol-5-yl)-(4-phenylpiperazino)methyl]benzoic acid methyl ester Formula: C26H26N2O5 MolecularWeight: 446.49504

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4CCN(CC4)C5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)[C@@H](C2=CC3=C(C=C2O)OCO3)N4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C26H26N2O5/c1-31-26(30)19-9-7-18(8-10-19)25(21-15-23-24(16-22(21)29)33-17-32-23)28-13-11-27(12-14-28)20-5-3-2-4-6-20/h2-10,15-16,25,29H,11-14,17H2,1H3/t25-/m0/s1