About (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone
(4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone (PubChem CID 134811987) has the molecular formula C36H37ClN6O4
and a molecular weight of 653.18 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone.
Molecular Properties
| Compound Name | (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone |
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| PubChem CID | 134811987 |
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| Molecular Formula | C36H37ClN6O4 |
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| Molecular Weight | 653.18 g/mol |
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| Exact Mass | 652.26 |
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| IUPAC Name | (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone |
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| SMILES | CCCCCCCCn1cc(COc2ccc(-n3cc(COc4ccc5c(C)c(C(=O)c6ccc(Cl)cc6)oc5c4)nn3)cc2)nn1 |
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| InChI | InChI=1S/C36H37ClN6O4/c1-3-4-5-6-7-8-19-42-21-28(38-40-42)23-45-31-15-13-30(14-16-31)43-22-29(39-41-43)24-46-32-17-18-33-25(2)36(47-34(33)20-32)35(44)26-9-11-27(37)12-10-26/h9-18,20-22H,3-8,19,23-24H2,1-2H3 |
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| InChIKey | XCDBFFYISXZMTM-UHFFFAOYSA-N |
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| XLogP | 8.32 |
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| TPSA | 110.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 653.18 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone (CID 134811987) is (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone is CCCCCCCCn1cc(COc2ccc(-n3cc(COc4ccc5c(C)c(C(=O)c6ccc(Cl)cc6)oc5c4)nn3)cc2)nn1.
What is the InChIKey of (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone?
The InChIKey is XCDBFFYISXZMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O4/c1-3-4-5-6-7-8-19-42-21-28(38-40-42)23-45-31-15-13-30(14-16-31)43-22-29(39-41-43)24-46-32-17-18-33-25(2)36(47-34(33)20-32)35(44)26-9-11-27(37)12-10-26/h9-18,20-22H,3-8,19,23-24H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone?
(4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone has a molecular weight of 653.18 g/mol, XLogP of 8.32, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-methyl-6-[[1-[4-[(1-octyltriazol-4-yl)methoxy]phenyl]triazol-4-yl]methoxy]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 134811987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).