[1,3-benzodioxol-5-yl(isoquinolin-1-yl)methyl] 4-tert-butylbenzoate

Systemtic Name: [1,3-benzodioxol-5-yl(isoquinolin-1-yl)methyl] 4-tert-butylbenzoate Openeye Name: [1,3-benzodioxol-5-yl(1-isoquinolyl)methyl] 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic acid [1,3-benzodioxol-5-yl(1-isoquinolinyl)methyl] ester IUPAC Name: [1,3-benzodioxol-5-yl(isoquinolin-1-yl)methyl] 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid [1,3-benzodioxol-5-yl(1-isoquinolyl)methyl] ester Formula: C28H25NO4 MolecularWeight: 439.5024

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)OC(C2=CC3=C(C=C2)OCO3)C4=NC=CC5=CC=CC=C54

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)OC(C2=CC3=C(C=C2)OCO3)C4=NC=CC5=CC=CC=C54

InChI

InChI=1S/C28H25NO4/c1-28(2,3)21-11-8-19(9-12-21)27(30)33-26(20-10-13-23-24(16-20)32-17-31-23)25-22-7-5-4-6-18(22)14-15-29-25/h4-16,26H,17H2,1-3H3