About 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide (PubChem CID 142962536) has the molecular formula C35H34ClN3O4
and a molecular weight of 596.13 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide.
Molecular Properties
| Compound Name | 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide |
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| PubChem CID | 142962536 |
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| Molecular Formula | C35H34ClN3O4 |
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| Molecular Weight | 596.13 g/mol |
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| Exact Mass | 595.22 |
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| IUPAC Name | 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide |
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| SMILES | Cc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.NC=O |
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| InChI | InChI=1S/C34H31ClN2O3.CH3NO/c1-22-7-17-30(23-8-13-27(35)14-9-23)26(19-22)21-40-29-15-10-24(11-16-29)33-36-31-20-25(34(38)39)12-18-32(31)37(33)28-5-3-2-4-6-28;2-1-3/h7-20,28H,2-6,21H2,1H3,(H,38,39);1H,(H2,2,3) |
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| InChIKey | UQXVUCXYGAZQDF-UHFFFAOYSA-N |
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| XLogP | 8.22 |
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| TPSA | 107.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.13 |
| LogP ≤ 5 | 8.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide (CID 142962536) is 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide is Cc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.NC=O.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide?
The InChIKey is UQXVUCXYGAZQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O3.CH3NO/c1-22-7-17-30(23-8-13-27(35)14-9-23)26(19-22)21-40-29-15-10-24(11-16-29)33-36-31-20-25(34(38)39)12-18-32(31)37(33)28-5-3-2-4-6-28;2-1-3/h7-20,28H,2-6,21H2,1H3,(H,38,39);1H,(H2,2,3).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide?
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide has a molecular weight of 596.13 g/mol, XLogP of 8.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide is sourced from PubChem (CID 142962536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).