(E)-3-[4-(3,5-ditert-butyl-2-heptoxy-phenyl)-1-benzothiophen-2-yl]but-2-enoic acid

Systemtic Name: (E)-3-[4-(3,5-ditert-butyl-2-heptoxy-phenyl)-1-benzothiophen-2-yl]but-2-enoic acid Openeye Name: (E)-3-[4-(3,5-ditert-butyl-2-heptoxy-phenyl)benzothiophen-2-yl]but-2-enoic acid CAS Name: (E)-3-[4-(3,5-ditert-butyl-2-heptoxyphenyl)-1-benzothiophen-2-yl]-2-butenoic acid IUPAC Name: (E)-3-[4-(3,5-ditert-butyl-2-heptoxyphenyl)-1-benzothiophen-2-yl]but-2-enoic acid Traditional Name: (E)-3-[4-(3,5-ditert-butyl-2-heptoxy-phenyl)benzothiophen-2-yl]but-2-enoic acid Formula: C33H44O3S MolecularWeight: 520.76566

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=C(C=C(C=C1C2=C3C=C(SC3=CC=C2)C(=CC(=O)O)C)C(C)(C)C)C(C)(C)C

Isomeric SMILES

CCCCCCCOC1=C(C=C(C=C1C2=C3C=C(SC3=CC=C2)/C(=C/C(=O)O)/C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C33H44O3S/c1-9-10-11-12-13-17-36-31-26(19-23(32(3,4)5)20-27(31)33(6,7)8)24-15-14-16-28-25(24)21-29(37-28)22(2)18-30(34)35/h14-16,18-21H,9-13,17H2,1-8H3,(H,34,35)/b22-18+