About [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate (PubChem CID 59747406) has the molecular formula C37H36F2O9S
and a molecular weight of 694.75 g/mol. Its IUPAC name is [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate.
Molecular Properties
| Compound Name | [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate |
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| PubChem CID | 59747406 |
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| Molecular Formula | C37H36F2O9S |
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| Molecular Weight | 694.75 g/mol |
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| Exact Mass | 694.20 |
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| IUPAC Name | [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate |
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| SMILES | CCC1(COCCCCOc2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(C)cc5F)cc4)cc3)c(F)c2)COC1 |
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| InChI | InChI=1S/C37H36F2O9S/c1-3-37(23-45-24-37)22-44-18-4-5-19-46-28-11-17-32(34(39)21-28)36(41)48-27-9-14-30(15-10-27)49(42,43)29-12-7-26(8-13-29)47-35(40)31-16-6-25(2)20-33(31)38/h6-17,20-21H,3-5,18-19,22-24H2,1-2H3 |
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| InChIKey | UNSZBEXGKFQGBU-UHFFFAOYSA-N |
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| XLogP | 7.15 |
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| TPSA | 114.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.75 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate?
The IUPAC name of [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate (CID 59747406) is [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate.
What is the SMILES notation for [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate?
The canonical SMILES for [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate is CCC1(COCCCCOc2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(C)cc5F)cc4)cc3)c(F)c2)COC1.
What is the InChIKey of [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate?
The InChIKey is UNSZBEXGKFQGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2O9S/c1-3-37(23-45-24-37)22-44-18-4-5-19-46-28-11-17-32(34(39)21-28)36(41)48-27-9-14-30(15-10-27)49(42,43)29-12-7-26(8-13-29)47-35(40)31-16-6-25(2)20-33(31)38/h6-17,20-21H,3-5,18-19,22-24H2,1-2H3.
What are the key properties of [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate?
[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate has a molecular weight of 694.75 g/mol, XLogP of 7.15, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate is sourced from PubChem (CID 59747406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).