(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-methylpropyl)benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-methylpropyl)benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-isobutylbenzoate CAS Name: 4-(2-methylpropyl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-methylpropyl)benzoate Traditional Name: 4-isobutylbenzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H21NO6 MolecularWeight: 371.38384

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC(C)CC1=CC=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C20H21NO6/c1-13(2)7-14-3-5-15(6-4-14)20(22)26-11-17-9-18(21(23)24)8-16-10-25-12-27-19(16)17/h3-6,8-9,13H,7,10-12H2,1-2H3