[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-tert-butylbenzoate

Systemtic Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-tert-butylbenzoate Openeye Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic acid [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid [2-(2,5-dimethyl-1-piperonyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C27H29NO5 MolecularWeight: 447.52286

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC=C(C=C4)C(C)(C)C

Isomeric SMILES

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C27H29NO5/c1-17-12-22(18(2)28(17)14-19-6-11-24-25(13-19)33-16-32-24)23(29)15-31-26(30)20-7-9-21(10-8-20)27(3,4)5/h6-13H,14-16H2,1-5H3