About [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate
[4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate (PubChem CID 59449343) has the molecular formula C40H33ClN4O6
and a molecular weight of 701.18 g/mol. Its IUPAC name is [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate.
Molecular Properties
| Compound Name | [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate |
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| PubChem CID | 59449343 |
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| Molecular Formula | C40H33ClN4O6 |
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| Molecular Weight | 701.18 g/mol |
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| Exact Mass | 700.21 |
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| IUPAC Name | [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate |
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| SMILES | CCn1c(-c2cc(OC(=O)c3ccc(Cl)cc3)c(-c3nc4ccc(OC)cc4n3CC)cc2OC(=O)c2ccccc2)nc2cc(OC)ccc21 |
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| InChI | InChI=1S/C40H33ClN4O6/c1-5-44-33-19-17-27(48-3)20-32(33)43-38(44)30-23-35(51-40(47)25-12-14-26(41)15-13-25)29(22-36(30)50-39(46)24-10-8-7-9-11-24)37-42-31-18-16-28(49-4)21-34(31)45(37)6-2/h7-23H,5-6H2,1-4H3 |
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| InChIKey | GQCFBQXMERWDPK-UHFFFAOYSA-N |
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| XLogP | 8.87 |
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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 | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.18 |
| LogP ≤ 5 | 8.87 |
| 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] 4-chlorobenzoate?
The IUPAC name of [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate (CID 59449343) is [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate is CCn1c(-c2cc(OC(=O)c3ccc(Cl)cc3)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] 4-chlorobenzoate?
The InChIKey is GQCFBQXMERWDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33ClN4O6/c1-5-44-33-19-17-27(48-3)20-32(33)43-38(44)30-23-35(51-40(47)25-12-14-26(41)15-13-25)29(22-36(30)50-39(46)24-10-8-7-9-11-24)37-42-31-18-16-28(49-4)21-34(31)45(37)6-2/h7-23H,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] 4-chlorobenzoate?
[4-benzoyloxy-5-(1-ethyl-5-methoxybenzimidazol-2-yl)-2-(1-ethyl-6-methoxybenzimidazol-2-yl)phenyl] 4-chlorobenzoate has a molecular weight of 701.18 g/mol, XLogP of 8.87, 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] 4-chlorobenzoate is sourced from PubChem (CID 59449343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).