About N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine
N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 177267018) has the molecular formula C34H42FNO6
and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine.
Molecular Properties
| Compound Name | N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine |
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| PubChem CID | 177267018 |
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| Molecular Formula | C34H42FNO6 |
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| Molecular Weight | 579.71 g/mol |
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| Exact Mass | 579.30 |
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| IUPAC Name | N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine |
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| SMILES | Fc1ccc(CCc2cc3ccc(CNCCOCCOCCOCCOCCCOc4ccccc4)cc3o2)cc1 |
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| InChI | InChI=1S/C34H42FNO6/c35-31-12-8-28(9-13-31)10-14-33-26-30-11-7-29(25-34(30)42-33)27-36-15-18-38-20-22-40-24-23-39-21-19-37-16-4-17-41-32-5-2-1-3-6-32/h1-3,5-9,11-13,25-26,36H,4,10,14-24,27H2 |
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| InChIKey | MPOWFXTWKVRUHV-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 71.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 22 |
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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 | 579.71 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine (CID 177267018) is N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine is Fc1ccc(CCc2cc3ccc(CNCCOCCOCCOCCOCCCOc4ccccc4)cc3o2)cc1.
What is the InChIKey of N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is MPOWFXTWKVRUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FNO6/c35-31-12-8-28(9-13-31)10-14-33-26-30-11-7-29(25-34(30)42-33)27-36-15-18-38-20-22-40-24-23-39-21-19-37-16-4-17-41-32-5-2-1-3-6-32/h1-3,5-9,11-13,25-26,36H,4,10,14-24,27H2.
What are the key properties of N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine?
N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 579.71 g/mol, XLogP of 5.98, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 177267018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).