About [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
[3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate (PubChem CID 58823216) has the molecular formula C37H42FN2O6+
and a molecular weight of 629.75 g/mol. Its IUPAC name is [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate.
Molecular Properties
| Compound Name | [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate |
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| PubChem CID | 58823216 |
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| Molecular Formula | C37H42FN2O6+ |
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| Molecular Weight | 629.75 g/mol |
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| Exact Mass | 629.30 |
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| IUPAC Name | [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate |
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| SMILES | CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2F)cc1 |
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| InChI | InChI=1S/C37H42FN2O6/c1-4-5-6-7-8-9-25-43-31-14-12-29(13-15-31)37(42)46-35-19-18-33(27-34(35)38)45-36(41)28-10-16-32(17-11-28)44-26-24-40-22-20-30(21-23-40)39(2)3/h10-23,27H,4-9,24-26H2,1-3H3/q+1 |
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| InChIKey | BGKJCWWKEGCTQR-UHFFFAOYSA-N |
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| XLogP | 7.44 |
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| TPSA | 78.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.75 |
| LogP ≤ 5 | 7.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?
The IUPAC name of [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate (CID 58823216) is [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate.
What is the SMILES notation for [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?
The canonical SMILES for [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2F)cc1.
What is the InChIKey of [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?
The InChIKey is BGKJCWWKEGCTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN2O6/c1-4-5-6-7-8-9-25-43-31-14-12-29(13-15-31)37(42)46-35-19-18-33(27-34(35)38)45-36(41)28-10-16-32(17-11-28)44-26-24-40-22-20-30(21-23-40)39(2)3/h10-23,27H,4-9,24-26H2,1-3H3/q+1.
What are the key properties of [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate?
[3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate has a molecular weight of 629.75 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4-octoxybenzoyl)oxyphenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate is sourced from PubChem (CID 58823216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).