About [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate
[4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate (PubChem CID 59816716) has the molecular formula C38H36F2O10S
and a molecular weight of 722.76 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate.
Molecular Properties
| Compound Name | [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate |
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| PubChem CID | 59816716 |
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| Molecular Formula | C38H36F2O10S |
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| Molecular Weight | 722.76 g/mol |
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| Exact Mass | 722.20 |
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| IUPAC Name | [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate |
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| SMILES | C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCC)cc4F)cc3)cc2)c(F)c1 |
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| InChI | InChI=1S/C38H36F2O10S/c1-4-46-28-13-19-32(34(39)23-28)37(42)49-26-9-15-30(16-10-26)51(44,45)31-17-11-27(12-18-31)50-38(43)33-20-14-29(24-35(33)40)47-21-7-5-6-8-22-48-36(41)25(2)3/h9-20,23-24H,2,4-8,21-22H2,1,3H3 |
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| InChIKey | KRGSPODODRSOFJ-UHFFFAOYSA-N |
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| XLogP | 7.69 |
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| TPSA | 131.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 722.76 |
| LogP ≤ 5 | 7.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate?
The IUPAC name of [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate (CID 59816716) is [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate.
What is the SMILES notation for [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate?
The canonical SMILES for [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCC)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate?
The InChIKey is KRGSPODODRSOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2O10S/c1-4-46-28-13-19-32(34(39)23-28)37(42)49-26-9-15-30(16-10-26)51(44,45)31-17-11-27(12-18-31)50-38(43)33-20-14-29(24-35(33)40)47-21-7-5-6-8-22-48-36(41)25(2)3/h9-20,23-24H,2,4-8,21-22H2,1,3H3.
What are the key properties of [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate?
[4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate has a molecular weight of 722.76 g/mol, XLogP of 7.69, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate is sourced from PubChem (CID 59816716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).