About 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde
5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde (PubChem CID 169409778) has the molecular formula C33H24ClN3O5
and a molecular weight of 578.02 g/mol. Its IUPAC name is 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde.
Molecular Properties
| Compound Name | 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde |
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| PubChem CID | 169409778 |
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| Molecular Formula | C33H24ClN3O5 |
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| Molecular Weight | 578.02 g/mol |
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| Exact Mass | 577.14 |
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| IUPAC Name | 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde |
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| SMILES | COc1ccccc1-n1cc(COc2ccc(Cc3ccc4oc(C(=O)c5ccc(Cl)cc5)cc4c3)cc2C=O)nn1 |
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| InChI | InChI=1S/C33H24ClN3O5/c1-40-31-5-3-2-4-28(31)37-18-27(35-36-37)20-41-29-12-6-22(16-25(29)19-38)14-21-7-13-30-24(15-21)17-32(42-30)33(39)23-8-10-26(34)11-9-23/h2-13,15-19H,14,20H2,1H3 |
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| InChIKey | KPKFPBQBTAMAAM-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 96.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.02 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde (CID 169409778) is 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde is COc1ccccc1-n1cc(COc2ccc(Cc3ccc4oc(C(=O)c5ccc(Cl)cc5)cc4c3)cc2C=O)nn1.
What is the InChIKey of 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde?
The InChIKey is KPKFPBQBTAMAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN3O5/c1-40-31-5-3-2-4-28(31)37-18-27(35-36-37)20-41-29-12-6-22(16-25(29)19-38)14-21-7-13-30-24(15-21)17-32(42-30)33(39)23-8-10-26(34)11-9-23/h2-13,15-19H,14,20H2,1H3.
What are the key properties of 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde?
5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde has a molecular weight of 578.02 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 169409778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).