About [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate
[4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate (PubChem CID 59816715) has the molecular formula C37H34F2O10S
and a molecular weight of 708.73 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate.
Molecular Properties
| Compound Name | [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate |
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| PubChem CID | 59816715 |
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| Molecular Formula | C37H34F2O10S |
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| Molecular Weight | 708.73 g/mol |
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| Exact Mass | 708.18 |
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| IUPAC Name | [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate |
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| SMILES | C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCCCC)cc4F)cc3)cc2)c(F)c1 |
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| InChI | InChI=1S/C37H34F2O10S/c1-3-5-20-45-27-12-18-31(33(38)23-27)36(41)48-25-8-14-29(15-9-25)50(43,44)30-16-10-26(11-17-30)49-37(42)32-19-13-28(24-34(32)39)46-21-6-7-22-47-35(40)4-2/h4,8-19,23-24H,2-3,5-7,20-22H2,1H3 |
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| InChIKey | DMAROJRLDZEMPA-UHFFFAOYSA-N |
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| XLogP | 7.30 |
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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 | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 708.73 |
| LogP ≤ 5 | 7.30 |
| 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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate?
The IUPAC name of [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate (CID 59816715) is [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate.
What is the SMILES notation for [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate?
The canonical SMILES for [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCCCC)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate?
The InChIKey is DMAROJRLDZEMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2O10S/c1-3-5-20-45-27-12-18-31(33(38)23-27)36(41)48-25-8-14-29(15-9-25)50(43,44)30-16-10-26(11-17-30)49-37(42)32-19-13-28(24-34(32)39)46-21-6-7-22-47-35(40)4-2/h4,8-19,23-24H,2-3,5-7,20-22H2,1H3.
What are the key properties of [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate?
[4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate has a molecular weight of 708.73 g/mol, XLogP of 7.30, 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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate is sourced from PubChem (CID 59816715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).