About 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid
4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid (PubChem CID 10101256) has the molecular formula C33H24Cl2F3N3O5S
and a molecular weight of 702.54 g/mol. Its IUPAC name is 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid.
Molecular Properties
| Compound Name | 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid |
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| PubChem CID | 10101256 |
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| Molecular Formula | C33H24Cl2F3N3O5S |
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| Molecular Weight | 702.54 g/mol |
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| Exact Mass | 701.08 |
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| IUPAC Name | 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid |
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| SMILES | CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(C(=O)O)cc3NS(=O)(=O)C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C33H24Cl2F3N3O5S/c1-2-41-19-29(26-14-11-24(34)18-27(26)35)39-31(41)16-5-20-3-6-21(7-4-20)22-8-12-25(13-9-22)46-30-15-10-23(32(42)43)17-28(30)40-47(44,45)33(36,37)38/h3-19,40H,2H2,1H3,(H,42,43)/b16-5+ |
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| InChIKey | RWPJJHDASWHHEO-FZSIALSZSA-N |
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| XLogP | 9.47 |
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| TPSA | 110.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 702.54 |
| LogP ≤ 5 | 9.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid?
The IUPAC name of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid (CID 10101256) is 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid?
The canonical SMILES for 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(C(=O)O)cc3NS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid?
The InChIKey is RWPJJHDASWHHEO-FZSIALSZSA-N. The full InChI is InChI=1S/C33H24Cl2F3N3O5S/c1-2-41-19-29(26-14-11-24(34)18-27(26)35)39-31(41)16-5-20-3-6-21(7-4-20)22-8-12-25(13-9-22)46-30-15-10-23(32(42)43)17-28(30)40-47(44,45)33(36,37)38/h3-19,40H,2H2,1H3,(H,42,43)/b16-5+.
What are the key properties of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid?
4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid has a molecular weight of 702.54 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid is sourced from PubChem (CID 10101256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).