About 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene
1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene (PubChem CID 20612790) has the molecular formula C37H46F2O5
and a molecular weight of 608.77 g/mol. Its IUPAC name is 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene.
Molecular Properties
| Compound Name | 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene |
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| PubChem CID | 20612790 |
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| Molecular Formula | C37H46F2O5 |
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| Molecular Weight | 608.77 g/mol |
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| Exact Mass | 608.33 |
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| IUPAC Name | 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene |
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| SMILES | C=COCCCCCCOc1ccc(CCc2ccc(-c3ccc(OCCCCCCOCOC=C)cc3)c(F)c2F)cc1 |
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| InChI | InChI=1S/C37H46F2O5/c1-3-40-25-9-5-7-11-27-43-33-20-14-30(15-21-33)13-16-32-19-24-35(37(39)36(32)38)31-17-22-34(23-18-31)44-28-12-8-6-10-26-42-29-41-4-2/h3-4,14-15,17-24H,1-2,5-13,16,25-29H2 |
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| InChIKey | ORCSVQLVMPLYSX-UHFFFAOYSA-N |
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| XLogP | 9.59 |
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| TPSA | 46.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.77 |
| LogP ≤ 5 | 9.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene (CID 20612790) is 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene is C=COCCCCCCOc1ccc(CCc2ccc(-c3ccc(OCCCCCCOCOC=C)cc3)c(F)c2F)cc1.
What is the InChIKey of 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene?
The InChIKey is ORCSVQLVMPLYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F2O5/c1-3-40-25-9-5-7-11-27-43-33-20-14-30(15-21-33)13-16-32-19-24-35(37(39)36(32)38)31-17-22-34(23-18-31)44-28-12-8-6-10-26-42-29-41-4-2/h3-4,14-15,17-24H,1-2,5-13,16,25-29H2.
What are the key properties of 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene?
1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene has a molecular weight of 608.77 g/mol, XLogP of 9.59, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-ethenoxyhexoxy)phenyl]ethyl]-4-[4-[6-(ethenoxymethoxy)hexoxy]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 20612790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).