2-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-oxidanyl-propoxy]-6-nitro-benzenecarbonitrile

Systemtic Name: 2-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-oxidanyl-propoxy]-6-nitro-benzenecarbonitrile Openeye Name: 2-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propoxy]-6-nitro-benzonitrile CAS Name: 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-nitrobenzonitrile IUPAC Name: 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-6-nitrobenzonitrile Traditional Name: 2-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propoxy]-6-nitro-benzonitrile Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=CC=CC(=C2C#N)[N+](=O)[O-])O

Isomeric SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=CC=CC(=C2C#N)[N+](=O)[O-])O

InChI

InChI=1S/C21H22N2O7/c1-3-5-16-20(9-8-15(13(2)24)21(16)26)30-12-14(25)11-29-19-7-4-6-18(23(27)28)17(19)10-22/h4,6-9,14,25-26H,3,5,11-12H2,1-2H3