dimethyl (E)-2-[1-[2-(3-ethynylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate

Systemtic Name: dimethyl (E)-2-[1-[2-(3-ethynylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate Openeye Name: dimethyl (E)-2-[1-[2-(3-ethynylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate CAS Name: (E)-2-[1-[2-(3-ethynylphenyl)ethynyl]-1H-isoquinolin-2-yl]-2-butenedioic acid dimethyl ester IUPAC Name: dimethyl (E)-2-[1-[2-(3-ethynylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate Traditional Name: (E)-2-[1-[2-(3-ethynylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester Formula: C25H19NO4 MolecularWeight: 397.42266

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C=C(C(=O)OC)N1C=CC2=CC=CC=C2C1C#CC3=CC=CC(=C3)C#C

Isomeric SMILES

COC(=O)/C=C(\C(=O)OC)/N1C=CC2=CC=CC=C2C1C#CC3=CC=CC(=C3)C#C

InChI

InChI=1S/C25H19NO4/c1-4-18-8-7-9-19(16-18)12-13-22-21-11-6-5-10-20(21)14-15-26(22)23(25(28)30-3)17-24(27)29-2/h1,5-11,14-17,22H,2-3H3/b23-17+