dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate

Systemtic Name: dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate Openeye Name: dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate CAS Name: (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]-2-butenedioic acid dimethyl ester IUPAC Name: dimethyl (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioate Traditional Name: (E)-2-[1-[2-(4-tert-butylphenyl)ethynyl]-1H-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester Formula: C27H27NO4 MolecularWeight: 429.50758

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C#CC2C3=CC=CC=C3C=CN2C(=CC(=O)OC)C(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C#CC2C3=CC=CC=C3C=CN2/C(=C/C(=O)OC)/C(=O)OC

InChI

InChI=1S/C27H27NO4/c1-27(2,3)21-13-10-19(11-14-21)12-15-23-22-9-7-6-8-20(22)16-17-28(23)24(26(30)32-5)18-25(29)31-4/h6-11,13-14,16-18,23H,1-5H3/b24-18+