About [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate (PubChem CID 6509269) has the molecular formula C29H19ClF2N2O2
and a molecular weight of 500.93 g/mol. Its IUPAC name is [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate.
Molecular Properties
| Compound Name | [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate |
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| PubChem CID | 6509269 |
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| Molecular Formula | C29H19ClF2N2O2 |
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| Molecular Weight | 500.93 g/mol |
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| Exact Mass | 500.11 |
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| IUPAC Name | [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate |
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| SMILES | O=C(O/C(=C\c1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(F)cc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C29H19ClF2N2O2/c30-24-6-2-1-5-21(24)18-34-26-8-4-3-7-25(26)33-28(34)17-27(19-9-13-22(31)14-10-19)36-29(35)20-11-15-23(32)16-12-20/h1-17H,18H2/b27-17- |
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| InChIKey | AANODYSJVSGJSV-PKAZHMFMSA-N |
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| XLogP | 7.37 |
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| TPSA | 44.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.93 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The IUPAC name of [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate (CID 6509269) is [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate.
What is the SMILES notation for [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The canonical SMILES for [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate is O=C(O/C(=C\c1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
The InChIKey is AANODYSJVSGJSV-PKAZHMFMSA-N. The full InChI is InChI=1S/C29H19ClF2N2O2/c30-24-6-2-1-5-21(24)18-34-26-8-4-3-7-25(26)33-28(34)17-27(19-9-13-22(31)14-10-19)36-29(35)20-11-15-23(32)16-12-20/h1-17H,18H2/b27-17-.
What are the key properties of [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate?
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate has a molecular weight of 500.93 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate is sourced from PubChem (CID 6509269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).