About ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate
ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate (PubChem CID 59251321) has the molecular formula C28H25Cl2FN2O5S
and a molecular weight of 591.49 g/mol. Its IUPAC name is ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate.
Molecular Properties
| Compound Name | ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate |
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| PubChem CID | 59251321 |
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| Molecular Formula | C28H25Cl2FN2O5S |
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| Molecular Weight | 591.49 g/mol |
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| Exact Mass | 590.08 |
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| IUPAC Name | ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate |
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| SMILES | CCOC(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3Cl)c(Cl)c2)cc1S(C)(=O)=O |
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| InChI | InChI=1S/C28H25Cl2FN2O5S/c1-5-38-27(34)18-11-9-17(14-23(18)39(4,36)37)16-10-12-22(20(30)13-16)33-15-24(28(2,3)35)32-26(33)25-19(29)7-6-8-21(25)31/h6-15,35H,5H2,1-4H3 |
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| InChIKey | UAPNKJFXQHSQJK-UHFFFAOYSA-N |
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| XLogP | 6.46 |
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| TPSA | 98.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.49 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate?
The IUPAC name of ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate (CID 59251321) is ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate.
What is the SMILES notation for ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate?
The canonical SMILES for ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate is CCOC(=O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3Cl)c(Cl)c2)cc1S(C)(=O)=O.
What is the InChIKey of ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate?
The InChIKey is UAPNKJFXQHSQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O5S/c1-5-38-27(34)18-11-9-17(14-23(18)39(4,36)37)16-10-12-22(20(30)13-16)33-15-24(28(2,3)35)32-26(33)25-19(29)7-6-8-21(25)31/h6-15,35H,5H2,1-4H3.
What are the key properties of ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate?
ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate has a molecular weight of 591.49 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoate is sourced from PubChem (CID 59251321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).