(2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(2-chloranyl-6-fluoranyl-phenyl)methylidene]-3-oxidanylidene-1-benzofuran-6-olate

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(2-chloranyl-6-fluoranyl-phenyl)methylidene]-3-oxidanylidene-1-benzofuran-6-olate Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(2-chloro-6-fluoro-phenyl)methylene]-3-oxo-benzofuran-6-olate CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-6-benzofuranolate IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-olate Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-(2-chloro-6-fluoro-benzylidene)-3-keto-coumaran-6-olate Formula: C22H21ClFNO3 MolecularWeight: 401.858443

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=CC4=C(C=CC=C4Cl)F)C3=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC3=C2O/C(=C\C4=C(C=CC=C4Cl)F)/C3=O)[O-]

InChI

InChI=1S/C22H21ClFNO3/c23-17-6-5-7-18(24)15(17)12-20-21(27)14-8-9-19(26)16(22(14)28-20)13-25-10-3-1-2-4-11-25/h5-9,12,26H,1-4,10-11,13H2/b20-12-