About 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone
1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone (PubChem CID 24992605) has the molecular formula C27H26FNO4
and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone.
Molecular Properties
| Compound Name | 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone |
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| PubChem CID | 24992605 |
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| Molecular Formula | C27H26FNO4 |
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| Molecular Weight | 447.51 g/mol |
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| Exact Mass | 447.18 |
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| IUPAC Name | 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone |
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| SMILES | CC(=O)c1c(OCCc2ccccn2)c(OCCCc2ccc(F)cc2)c2occc2c1C |
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| InChI | InChI=1S/C27H26FNO4/c1-18-23-13-17-32-25(23)27(31-15-5-6-20-8-10-21(28)11-9-20)26(24(18)19(2)30)33-16-12-22-7-3-4-14-29-22/h3-4,7-11,13-14,17H,5-6,12,15-16H2,1-2H3 |
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| InChIKey | RIRPBAHXVCEZKL-UHFFFAOYSA-N |
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| XLogP | 6.11 |
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| TPSA | 61.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 447.51 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone (CID 24992605) is 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone is CC(=O)c1c(OCCc2ccccn2)c(OCCCc2ccc(F)cc2)c2occc2c1C.
What is the InChIKey of 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
The InChIKey is RIRPBAHXVCEZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-18-23-13-17-32-25(23)27(31-15-5-6-20-8-10-21(28)11-9-20)26(24(18)19(2)30)33-16-12-22-7-3-4-14-29-22/h3-4,7-11,13-14,17H,5-6,12,15-16H2,1-2H3.
What are the key properties of 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone?
1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone has a molecular weight of 447.51 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(4-fluorophenyl)propoxy]-4-methyl-6-(2-pyridin-2-ylethoxy)-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 24992605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).