2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethyl-phenoxy]-3-phenyl-propanoic acid

Systemtic Name: 2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethyl-phenoxy]-3-phenyl-propanoic acid Openeye Name: 2-[4-(2,3-dimethylbenzo[f]benzothiophen-4-yl)-2-ethyl-phenoxy]-3-phenyl-propanoic acid CAS Name: 2-[4-(2,3-dimethyl-4-benzo[f][1]benzothiolyl)-2-ethylphenoxy]-3-phenylpropanoic acid IUPAC Name: 2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoic acid Traditional Name: 2-[4-(2,3-dimethylbenzo[f]benzothiophen-4-yl)-2-ethyl-phenoxy]-3-phenyl-propionic acid Formula: C31H28O3S MolecularWeight: 480.61722

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)C2=C3C(=C(SC3=CC4=CC=CC=C42)C)C)OC(CC5=CC=CC=C5)C(=O)O

Isomeric SMILES

CCC1=C(C=CC(=C1)C2=C3C(=C(SC3=CC4=CC=CC=C42)C)C)OC(CC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C31H28O3S/c1-4-22-17-24(14-15-26(22)34-27(31(32)33)16-21-10-6-5-7-11-21)30-25-13-9-8-12-23(25)18-28-29(30)19(2)20(3)35-28/h5-15,17-18,27H,4,16H2,1-3H3,(H,32,33)