About 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid
4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid (PubChem CID 59251504) has the molecular formula C26H21Cl2FN2O5S
and a molecular weight of 563.43 g/mol. Its IUPAC name is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid.
Molecular Properties
| Compound Name | 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid |
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| PubChem CID | 59251504 |
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| Molecular Formula | C26H21Cl2FN2O5S |
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| Molecular Weight | 563.43 g/mol |
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| Exact Mass | 562.05 |
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| IUPAC Name | 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid |
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| SMILES | CC(C)(O)c1cn(-c2ccc(-c3ccc(C(=O)O)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1 |
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| InChI | InChI=1S/C26H21Cl2FN2O5S/c1-26(2,34)22-13-31(24(30-22)23-17(27)5-4-6-19(23)29)20-10-8-14(11-18(20)28)15-7-9-16(25(32)33)21(12-15)37(3,35)36/h4-13,34H,1-3H3,(H,32,33) |
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| InChIKey | CHIHDYPJRPLAMZ-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 109.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.43 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid?
The IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid (CID 59251504) is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid is CC(C)(O)c1cn(-c2ccc(-c3ccc(C(=O)O)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1.
What is the InChIKey of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid?
The InChIKey is CHIHDYPJRPLAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O5S/c1-26(2,34)22-13-31(24(30-22)23-17(27)5-4-6-19(23)29)20-10-8-14(11-18(20)28)15-7-9-16(25(32)33)21(12-15)37(3,35)36/h4-13,34H,1-3H3,(H,32,33).
What are the key properties of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid?
4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid has a molecular weight of 563.43 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-(2-hydroxypropan-2-yl)imidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid is sourced from PubChem (CID 59251504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).