About 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 67049192) has the molecular formula C32H22Cl2F3N3O4S
and a molecular weight of 672.51 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid |
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| PubChem CID | 67049192 |
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| Molecular Formula | C32H22Cl2F3N3O4S |
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| Molecular Weight | 672.51 g/mol |
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| Exact Mass | 671.07 |
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| IUPAC Name | 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid |
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| SMILES | O=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1 |
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| InChI | InChI=1S/C32H22Cl2F3N3O4S/c33-24-11-14-27(28(34)17-24)29-19-40(18-21-4-9-22(10-5-21)31(41)42)30(38-29)15-8-20-6-12-25(13-7-20)39-45(43,44)26-3-1-2-23(16-26)32(35,36)37/h1-17,19,39H,18H2,(H,41,42) |
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| InChIKey | SRMWOPYQCBFTQY-UHFFFAOYSA-N |
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| XLogP | 8.59 |
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| TPSA | 101.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.51 |
| LogP ≤ 5 | 8.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 67049192) is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is SRMWOPYQCBFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2F3N3O4S/c33-24-11-14-27(28(34)17-24)29-19-40(18-21-4-9-22(10-5-21)31(41)42)30(38-29)15-8-20-6-12-25(13-7-20)39-45(43,44)26-3-1-2-23(16-26)32(35,36)37/h1-17,19,39H,18H2,(H,41,42).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 672.51 g/mol, XLogP of 8.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67049192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).