About [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate
[4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate (PubChem CID 59449291) has the molecular formula C40H34N4O6
and a molecular weight of 666.73 g/mol. Its IUPAC name is [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate.
Molecular Properties
| Compound Name | [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate |
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| PubChem CID | 59449291 |
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| Molecular Formula | C40H34N4O6 |
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| Molecular Weight | 666.73 g/mol |
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| Exact Mass | 666.25 |
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| IUPAC Name | [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate |
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| SMILES | CCn1c(-c2cc(OC(=O)c3ccccc3)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)c2ccccc2)nc2cc(OC)ccc21 |
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| InChI | InChI=1S/C40H34N4O6/c1-5-43-33-20-18-27(47-3)21-32(33)42-38(43)30-24-35(49-39(45)25-13-9-7-10-14-25)29(23-36(30)50-40(46)26-15-11-8-12-16-26)37-41-31-19-17-28(48-4)22-34(31)44(37)6-2/h7-24H,5-6H2,1-4H3 |
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| InChIKey | PRZIPSJVUAEUHV-UHFFFAOYSA-N |
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| XLogP | 8.22 |
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| TPSA | 106.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 666.73 |
| LogP ≤ 5 | 8.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate?
The IUPAC name of [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate (CID 59449291) is [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate.
What is the SMILES notation for [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate?
The canonical SMILES for [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate is CCn1c(-c2cc(OC(=O)c3ccccc3)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)c2ccccc2)nc2cc(OC)ccc21.
What is the InChIKey of [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate?
The InChIKey is PRZIPSJVUAEUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O6/c1-5-43-33-20-18-27(47-3)21-32(33)42-38(43)30-24-35(49-39(45)25-13-9-7-10-14-25)29(23-36(30)50-40(46)26-15-11-8-12-16-26)37-41-31-19-17-28(48-4)22-34(31)44(37)6-2/h7-24H,5-6H2,1-4H3.
What are the key properties of [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate?
[4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate has a molecular weight of 666.73 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] benzoate is sourced from PubChem (CID 59449291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).