ethyl (E,3S)-3-(1-chloranylisoquinolin-7-yl)-2-methyl-8-oxidanylidene-non-6-enoate

Systemtic Name: ethyl (E,3S)-3-(1-chloranylisoquinolin-7-yl)-2-methyl-8-oxidanylidene-non-6-enoate Openeye Name: ethyl (E,3S)-3-(1-chloro-7-isoquinolyl)-2-methyl-8-oxo-non-6-enoate CAS Name: (E,3S)-3-(1-chloro-7-isoquinolinyl)-2-methyl-8-oxo-6-nonenoic acid ethyl ester IUPAC Name: ethyl (E,3S)-3-(1-chloroisoquinolin-7-yl)-2-methyl-8-oxonon-6-enoate Traditional Name: (E,3S)-3-(1-chloro-7-isoquinolyl)-8-keto-2-methyl-non-6-enoic acid ethyl ester Formula: C21H24ClNO3 MolecularWeight: 373.87316

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)C(CCC=CC(=O)C)C1=CC2=C(C=C1)C=CN=C2Cl

Isomeric SMILES

CCOC(=O)C(C)[C@H](CC/C=C/C(=O)C)C1=CC2=C(C=C1)C=CN=C2Cl

InChI

InChI=1S/C21H24ClNO3/c1-4-26-21(25)15(3)18(8-6-5-7-14(2)24)17-10-9-16-11-12-23-20(22)19(16)13-17/h5,7,9-13,15,18H,4,6,8H2,1-3H3/b7-5+/t15?,18-/m0/s1