About 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276125) has the molecular formula C39H36ClN3O4
and a molecular weight of 646.19 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| PubChem CID | 5276125 |
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| Molecular Formula | C39H36ClN3O4 |
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| Molecular Weight | 646.19 g/mol |
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| Exact Mass | 645.24 |
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| IUPAC Name | 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
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| SMILES | CCOCCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1 |
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| InChI | InChI=1S/C39H36ClN3O4/c1-2-46-20-21-47-31-15-16-32(25-8-13-29(40)14-9-25)33(24-31)35-18-10-26-22-27(11-17-34(26)41-35)38-42-36-23-28(39(44)45)12-19-37(36)43(38)30-6-4-3-5-7-30/h8-19,22-24,30H,2-7,20-21H2,1H3,(H,44,45) |
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| InChIKey | TYUBKUPQRBSBFI-UHFFFAOYSA-N |
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| XLogP | 9.86 |
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| TPSA | 86.47 Ų |
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| H-Bond Donors | 1 |
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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 | 646.19 |
| LogP ≤ 5 | 9.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276125) is 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CCOCCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is TYUBKUPQRBSBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClN3O4/c1-2-46-20-21-47-31-15-16-32(25-8-13-29(40)14-9-25)33(24-31)35-18-10-26-22-27(11-17-34(26)41-35)38-42-36-23-28(39(44)45)12-19-37(36)43(38)30-6-4-3-5-7-30/h8-19,22-24,30H,2-7,20-21H2,1H3,(H,44,45).
What are the key properties of 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 646.19 g/mol, XLogP of 9.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)-5-(2-ethoxyethoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).