About [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 59790530) has the molecular formula C26H21F3O8
and a molecular weight of 518.44 g/mol. Its IUPAC name is [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate.
Molecular Properties
| Compound Name | [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate |
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| PubChem CID | 59790530 |
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| Molecular Formula | C26H21F3O8 |
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| Molecular Weight | 518.44 g/mol |
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| Exact Mass | 518.12 |
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| IUPAC Name | [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate |
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| SMILES | O=C(Oc1ccc(OCOc2ccc(OCC3CO3)cc2F)c(F)c1)c1ccc(OCC2CO2)cc1F |
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| InChI | InChI=1S/C26H21F3O8/c27-21-7-15(31-10-18-12-33-18)1-4-20(21)26(30)37-17-3-6-25(23(29)9-17)36-14-35-24-5-2-16(8-22(24)28)32-11-19-13-34-19/h1-9,18-19H,10-14H2 |
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| InChIKey | CAADVLVCCYXCIY-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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| TPSA | 88.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.44 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate (CID 59790530) is [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate is O=C(Oc1ccc(OCOc2ccc(OCC3CO3)cc2F)c(F)c1)c1ccc(OCC2CO2)cc1F.
What is the InChIKey of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is CAADVLVCCYXCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O8/c27-21-7-15(31-10-18-12-33-18)1-4-20(21)26(30)37-17-3-6-25(23(29)9-17)36-14-35-24-5-2-16(8-22(24)28)32-11-19-13-34-19/h1-9,18-19H,10-14H2.
What are the key properties of [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate?
[3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 518.44 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[[2-fluoro-4-(oxiran-2-ylmethoxy)phenoxy]methoxy]phenyl] 2-fluoro-4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 59790530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).