ethyl 3-(1,3-benzodioxol-5-yl)-2-(4-ethoxy-3-fluoranyl-phenyl)carbonyl-4-nitro-butanoate

Systemtic Name: ethyl 3-(1,3-benzodioxol-5-yl)-2-(4-ethoxy-3-fluoranyl-phenyl)carbonyl-4-nitro-butanoate Openeye Name: ethyl 3-(1,3-benzodioxol-5-yl)-2-(4-ethoxy-3-fluoro-benzoyl)-4-nitro-butanoate CAS Name: 3-(1,3-benzodioxol-5-yl)-2-[(4-ethoxy-3-fluorophenyl)-oxomethyl]-4-nitrobutanoic acid ethyl ester IUPAC Name: ethyl 3-(1,3-benzodioxol-5-yl)-2-(4-ethoxy-3-fluorobenzoyl)-4-nitrobutanoate Traditional Name: 3-(1,3-benzodioxol-5-yl)-2-(4-ethoxy-3-fluoro-benzoyl)-4-nitro-butyric acid ethyl ester Formula: C22H22FNO8 MolecularWeight: 447.410383

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)C(C(C[N+](=O)[O-])C2=CC3=C(C=C2)OCO3)C(=O)OCC)F

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)C(C(C[N+](=O)[O-])C2=CC3=C(C=C2)OCO3)C(=O)OCC)F

InChI

InChI=1S/C22H22FNO8/c1-3-29-17-7-6-14(9-16(17)23)21(25)20(22(26)30-4-2)15(11-24(27)28)13-5-8-18-19(10-13)32-12-31-18/h5-10,15,20H,3-4,11-12H2,1-2H3