(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-butoxybenzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-butoxybenzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-butoxybenzoate CAS Name: 4-butoxybenzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-butoxybenzoate Traditional Name: 4-butoxybenzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H21NO7 MolecularWeight: 387.38324

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C20H21NO7/c1-2-3-8-26-18-6-4-14(5-7-18)20(22)27-12-16-10-17(21(23)24)9-15-11-25-13-28-19(15)16/h4-7,9-10H,2-3,8,11-13H2,1H3