(2E)-2-[[2-(azepan-2-yl)-5-bromanyl-phenyl]methylidene]butanoic acid

Systemtic Name: (2E)-2-[[2-(azepan-2-yl)-5-bromanyl-phenyl]methylidene]butanoic acid Openeye Name: (2E)-2-[[2-(azepan-2-yl)-5-bromo-phenyl]methylene]butanoic acid CAS Name: (2E)-2-[[2-(2-azepanyl)-5-bromophenyl]methylidene]butanoic acid IUPAC Name: (2E)-2-[[2-(azepan-2-yl)-5-bromophenyl]methylidene]butanoic acid Traditional Name: (E)-3-[2-(azepan-2-yl)-5-bromo-phenyl]-2-ethyl-acrylic acid Formula: C17H22BrNO2 MolecularWeight: 352.26608

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=C(C=CC(=C1)Br)C2CCCCCN2)C(=O)O

Isomeric SMILES

CC/C(=C\C1=C(C=CC(=C1)Br)C2CCCCCN2)/C(=O)O

InChI

InChI=1S/C17H22BrNO2/c1-2-12(17(20)21)10-13-11-14(18)7-8-15(13)16-6-4-3-5-9-19-16/h7-8,10-11,16,19H,2-6,9H2,1H3,(H,20,21)/b12-10+