ethyl 2-acetamido-3-(6-bromanyl-1,3-benzodioxol-5-yl)-2-cyano-5-oxidanylidene-5-phenyl-pentanoate

Systemtic Name: ethyl 2-acetamido-3-(6-bromanyl-1,3-benzodioxol-5-yl)-2-cyano-5-oxidanylidene-5-phenyl-pentanoate Openeye Name: ethyl 2-acetamido-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-5-oxo-5-phenyl-pentanoate CAS Name: 2-acetamido-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-5-oxo-5-phenylpentanoic acid ethyl ester IUPAC Name: ethyl 2-acetamido-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-5-oxo-5-phenylpentanoate Traditional Name: 2-acetamido-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-5-keto-5-phenyl-valeric acid ethyl ester Formula: C23H21BrN2O6 MolecularWeight: 501.32664

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C#N)(C(CC(=O)C1=CC=CC=C1)C2=CC3=C(C=C2Br)OCO3)NC(=O)C

Isomeric SMILES

CCOC(=O)C(C#N)(C(CC(=O)C1=CC=CC=C1)C2=CC3=C(C=C2Br)OCO3)NC(=O)C

InChI

InChI=1S/C23H21BrN2O6/c1-3-30-22(29)23(12-25,26-14(2)27)17(10-19(28)15-7-5-4-6-8-15)16-9-20-21(11-18(16)24)32-13-31-20/h4-9,11,17H,3,10,13H2,1-2H3,(H,26,27)