2-[4-(9-bromanyl-2,3-dimethyl-benzo[f][1]benzothiol-4-yl)-2-ethyl-phenoxy]-3-phenyl-propanoic acid

Systemtic Name: 2-[4-(9-bromanyl-2,3-dimethyl-benzo[f][1]benzothiol-4-yl)-2-ethyl-phenoxy]-3-phenyl-propanoic acid Openeye Name: 2-[4-(9-bromo-2,3-dimethyl-benzo[f]benzothiophen-4-yl)-2-ethyl-phenoxy]-3-phenyl-propanoic acid CAS Name: 2-[4-(9-bromo-2,3-dimethyl-4-benzo[f][1]benzothiolyl)-2-ethylphenoxy]-3-phenylpropanoic acid IUPAC Name: 2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoic acid Traditional Name: 2-[4-(9-bromo-2,3-dimethyl-benzo[f]benzothiophen-4-yl)-2-ethyl-phenoxy]-3-phenyl-propionic acid Formula: C31H27BrO3S MolecularWeight: 559.51328

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)C2=C3C(=C(SC3=C(C4=CC=CC=C42)Br)C)C)OC(CC5=CC=CC=C5)C(=O)O

Isomeric SMILES

CCC1=C(C=CC(=C1)C2=C3C(=C(SC3=C(C4=CC=CC=C42)Br)C)C)OC(CC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C31H27BrO3S/c1-4-21-17-22(14-15-25(21)35-26(31(33)34)16-20-10-6-5-7-11-20)28-23-12-8-9-13-24(23)29(32)30-27(28)18(2)19(3)36-30/h5-15,17,26H,4,16H2,1-3H3,(H,33,34)