About 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate
6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 155241436) has the molecular formula C34H35FO7S
and a molecular weight of 606.71 g/mol. Its IUPAC name is 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate |
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| PubChem CID | 155241436 |
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| Molecular Formula | C34H35FO7S |
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| Molecular Weight | 606.71 g/mol |
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| Exact Mass | 606.21 |
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| IUPAC Name | 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCOC(=O)C(=C)F)cc3)cc2)cc1 |
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| InChI | InChI=1S/C34H35FO7S/c1-24(2)32(36)41-21-7-5-4-6-20-39-29-16-10-28(11-17-29)34(38)43-31-18-12-27(13-19-31)26-8-14-30(15-9-26)40-22-23-42-33(37)25(3)35/h8-19H,1,3-7,20-23H2,2H3 |
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| InChIKey | KTTJHGZQMDVNHK-UHFFFAOYSA-N |
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| XLogP | 7.75 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.71 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate (CID 155241436) is 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCOC(=O)C(=C)F)cc3)cc2)cc1.
What is the InChIKey of 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is KTTJHGZQMDVNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FO7S/c1-24(2)32(36)41-21-7-5-4-6-20-39-29-16-10-28(11-17-29)34(38)43-31-18-12-27(13-19-31)26-8-14-30(15-9-26)40-22-23-42-33(37)25(3)35/h8-19H,1,3-7,20-23H2,2H3.
What are the key properties of 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 606.71 g/mol, XLogP of 7.75, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 155241436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).