(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-chloranyl-5-methoxy-4-(2-methylpropoxy)benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-chloranyl-5-methoxy-4-(2-methylpropoxy)benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-chloro-4-isobutoxy-5-methoxy-benzoate CAS Name: 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate Traditional Name: 3-chloro-4-isobutoxy-5-methoxy-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H22ClNO8 MolecularWeight: 451.85428

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC1=C(C=C(C=C1Cl)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)OC

Isomeric SMILES

CC(C)COC1=C(C=C(C=C1Cl)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)OC

InChI

InChI=1S/C21H22ClNO8/c1-12(2)8-29-20-17(22)6-13(7-18(20)27-3)21(24)30-10-15-5-16(23(25)26)4-14-9-28-11-31-19(14)15/h4-7,12H,8-11H2,1-3H3