About 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845618) has the molecular formula C36H33ClFN3O5
and a molecular weight of 642.13 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| PubChem CID | 11845618 |
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| Molecular Formula | C36H33ClFN3O5 |
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| Molecular Weight | 642.13 g/mol |
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| Exact Mass | 641.21 |
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| IUPAC Name | 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| SMILES | O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCCO)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1 |
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| InChI | InChI=1S/C36H33ClFN3O5/c37-26-10-6-22(7-11-26)29-13-8-23(35(43)39-16-17-42)18-25(29)21-46-28-12-14-30(31(38)20-28)34-40-32-19-24(36(44)45)9-15-33(32)41(34)27-4-2-1-3-5-27/h6-15,18-20,27,42H,1-5,16-17,21H2,(H,39,43)(H,44,45) |
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| InChIKey | XRQTUPXDVGGSJV-UHFFFAOYSA-N |
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| XLogP | 7.67 |
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| TPSA | 113.68 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.13 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845618) is 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCCO)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is XRQTUPXDVGGSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClFN3O5/c37-26-10-6-22(7-11-26)29-13-8-23(35(43)39-16-17-42)18-25(29)21-46-28-12-14-30(31(38)20-28)34-40-32-19-24(36(44)45)9-15-33(32)41(34)27-4-2-1-3-5-27/h6-15,18-20,27,42H,1-5,16-17,21H2,(H,39,43)(H,44,45).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 642.13 g/mol, XLogP of 7.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(2-hydroxyethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).