About 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate (PubChem CID 20730910) has the molecular formula C54H68F2O5
and a molecular weight of 835.13 g/mol. Its IUPAC name is 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate.
Molecular Properties
| Compound Name | 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate |
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| PubChem CID | 20730910 |
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| Molecular Formula | C54H68F2O5 |
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| Molecular Weight | 835.13 g/mol |
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| Exact Mass | 834.50 |
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| IUPAC Name | 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate |
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| SMILES | C=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(CCCCC5CCC(CCCCC)CC5)c(F)c4F)cc3)ccc2c1 |
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| InChI | InChI=1S/C54H68F2O5/c1-3-5-10-17-42-20-22-43(23-21-42)18-11-12-19-46-31-35-51(54(56)53(46)55)60-38-15-8-6-13-36-58-49-32-27-44(28-33-49)24-25-45-26-29-48-41-50(34-30-47(48)40-45)59-37-14-7-9-16-39-61-52(57)4-2/h4,26-35,40-43H,2-3,5-23,36-39H2,1H3 |
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| InChIKey | KUWDYEIMJRRIMK-UHFFFAOYSA-N |
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| XLogP | 14.30 |
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| TPSA | 53.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 835.13 |
| LogP ≤ 5 | 14.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate (CID 20730910) is 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate.
What is the SMILES notation for 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(CCCCC5CCC(CCCCC)CC5)c(F)c4F)cc3)ccc2c1.
What is the InChIKey of 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The InChIKey is KUWDYEIMJRRIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68F2O5/c1-3-5-10-17-42-20-22-43(23-21-42)18-11-12-19-46-31-35-51(54(56)53(46)55)60-38-15-8-6-13-36-58-49-32-27-44(28-33-49)24-25-45-26-29-48-41-50(34-30-47(48)40-45)59-37-14-7-9-16-39-61-52(57)4-2/h4,26-35,40-43H,2-3,5-23,36-39H2,1H3.
What are the key properties of 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate has a molecular weight of 835.13 g/mol, XLogP of 14.30, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-[4-[6-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)butyl]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 20730910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).