General Information of the Compound
| Compound ID |
CP0166195
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| Compound Name |
(E)-3-{4-[3,5-Di-tert-butyl-2-(3,3-difluoro-propoxy)-phenyl]-benzo[b]thiophen-2-yl}-but-2-enoic acid
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| Structure |
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| Formula |
C29H34F2O3S
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| Molecular Weight |
500.651
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| Canonical SMILES |
C\C(=C/C(O)=O)c1cc2c(cccc2s1)-c1cc(cc(c1OCCC(F)F)C(C)(C)C)C(C)(C)C
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| InChI |
InChI=1S/C29H34F2O3S/c1-17(13-26(32)33)24-16-20-19(9-8-10-23(20)35-24)21-14-18(28(2,3)4)15-22(29(5,6)7)27(21)34-12-11-25(30)31/h8-10,13-16,25H,11-12H2,1-7H3,(H,32,33)/b17-13+
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| InChIKey |
JLAHIRHKOIBLKL-GHRIWEEISA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound