About 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate (PubChem CID 20730909) has the molecular formula C53H66F2O6
and a molecular weight of 837.10 g/mol. Its IUPAC name is 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate.
Molecular Properties
| Compound Name | 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate |
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| PubChem CID | 20730909 |
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| Molecular Formula | C53H66F2O6 |
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| Molecular Weight | 837.10 g/mol |
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| Exact Mass | 836.48 |
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| IUPAC Name | 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate |
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| SMILES | C=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(OCCCC5CCC(CCCCC)CC5)c(F)c4F)cc3)ccc2c1 |
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| InChI | InChI=1S/C53H66F2O6/c1-3-5-10-16-41-18-20-42(21-19-41)17-15-38-60-50-33-32-49(52(54)53(50)55)59-36-13-8-6-11-34-57-47-29-25-43(26-30-47)22-23-44-24-27-46-40-48(31-28-45(46)39-44)58-35-12-7-9-14-37-61-51(56)4-2/h4,24-33,39-42H,2-3,5-21,34-38H2,1H3 |
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| InChIKey | CUIRVPOTFNFYBS-UHFFFAOYSA-N |
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| XLogP | 13.75 |
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| TPSA | 63.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 837.10 |
| LogP ≤ 5 | 13.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[3-(4-pentylcyclohexyl)propoxy]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-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate (CID 20730909) is 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]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-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(OCCCC5CCC(CCCCC)CC5)c(F)c4F)cc3)ccc2c1.
What is the InChIKey of 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
The InChIKey is CUIRVPOTFNFYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66F2O6/c1-3-5-10-16-41-18-20-42(21-19-41)17-15-38-60-50-33-32-49(52(54)53(50)55)59-36-13-8-6-11-34-57-47-29-25-43(26-30-47)22-23-44-24-27-46-40-48(31-28-45(46)39-44)58-35-12-7-9-14-37-61-51(56)4-2/h4,24-33,39-42H,2-3,5-21,34-38H2,1H3.
What are the key properties of 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate?
6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate has a molecular weight of 837.10 g/mol, XLogP of 13.75, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-[4-[6-[2,3-difluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenoxy]hexoxy]phenyl]ethynyl]naphthalen-2-yl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 20730909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).