cyclopentane; 4-ethoxycarbonyl-8-fluoranyl-1-oct-4-en-4-yl-isoquinoline-3-carboxylic acid; zirconium(3+)

Systemtic Name: cyclopentane; 4-ethoxycarbonyl-8-fluoranyl-1-oct-4-en-4-yl-isoquinoline-3-carboxylic acid; zirconium(3+) Openeye Name: cyclopentane; 4-ethoxycarbonyl-8-fluoro-1-(1-propylpent-1-enyl)isoquinoline-3-carboxylic acid; zirconium(3+) CAS Name: cyclopentane; 4-ethoxycarbonyl-8-fluoro-1-oct-4-en-4-yl-3-isoquinolinecarboxylic acid; zirconium(3+) IUPAC Name: cyclopentane; 4-ethoxycarbonyl-8-fluoro-1-oct-4-en-4-ylisoquinoline-3-carboxylic acid; zirconium(3+) Traditional Name: 4-carbethoxy-8-fluoro-1-(1-propylpent-1-enyl)isoquinoline-3-carboxylic acid; cyclopentane; zirconium(3+) Formula: C31H33FNO4Zr+2 MolecularWeight: 593.820423

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Descriptors Computed from Structure

Canonical SMILES:

CCC[C-]=C(CCC)C1=NC(=C(C2=C1C(=CC=C2)F)C(=O)OCC)C(=O)O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+3]

Isomeric SMILES

CCC[C-]=C(CCC)C1=NC(=C(C2=C1C(=CC=C2)F)C(=O)OCC)C(=O)O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+3]

InChI

InChI=1S/C21H23FNO4.2C5H5.Zr/c1-4-7-10-13(9-5-2)18-16-14(11-8-12-15(16)22)17(21(26)27-6-3)19(23-18)20(24)25;2*1-2-4-5-3-1;/h8,11-12H,4-7,9H2,1-3H3,(H,24,25);2*1-5H;/q-1;;;+3