dimethyl (E)-2-[1-(3-phenylmethoxyprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate

Systemtic Name: dimethyl (E)-2-[1-(3-phenylmethoxyprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate Openeye Name: dimethyl (E)-2-[1-(3-benzyloxyprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate CAS Name: (E)-2-[1-(3-phenylmethoxyprop-1-ynyl)-1H-isoquinolin-2-yl]-2-butenedioic acid dimethyl ester IUPAC Name: dimethyl (E)-2-[1-(3-phenylmethoxyprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioate Traditional Name: (E)-2-[1-(3-benzoxyprop-1-ynyl)-1H-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester Formula: C25H23NO5 MolecularWeight: 417.45382

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C=C(C(=O)OC)N1C=CC2=CC=CC=C2C1C#CCOCC3=CC=CC=C3

Isomeric SMILES

COC(=O)/C=C(\C(=O)OC)/N1C=CC2=CC=CC=C2C1C#CCOCC3=CC=CC=C3

InChI

InChI=1S/C25H23NO5/c1-29-24(27)17-23(25(28)30-2)26-15-14-20-11-6-7-12-21(20)22(26)13-8-16-31-18-19-9-4-3-5-10-19/h3-7,9-12,14-15,17,22H,16,18H2,1-2H3/b23-17+