About [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate
[4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate (PubChem CID 21036099) has the molecular formula C35H37F3O6
and a molecular weight of 610.67 g/mol. Its IUPAC name is [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate.
Molecular Properties
| Compound Name | [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate |
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| PubChem CID | 21036099 |
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| Molecular Formula | C35H37F3O6 |
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| Molecular Weight | 610.67 g/mol |
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| Exact Mass | 610.25 |
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| IUPAC Name | [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate |
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| SMILES | C=CC(=O)OCOc1ccc(CCCCc2ccc(CCCCc3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C35H37F3O6/c1-3-33(39)43-24-41-30-19-14-26(15-20-30)9-5-6-11-28-13-18-29(32(23-28)35(36,37)38)12-8-7-10-27-16-21-31(22-17-27)42-25-44-34(40)4-2/h3-4,13-23H,1-2,5-12,24-25H2 |
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| InChIKey | UYSWIZFOPORPLZ-UHFFFAOYSA-N |
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| XLogP | 7.97 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 18 |
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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 | 610.67 |
| LogP ≤ 5 | 7.97 |
| 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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate?
The IUPAC name of [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate (CID 21036099) is [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate.
What is the SMILES notation for [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate?
The canonical SMILES for [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate is C=CC(=O)OCOc1ccc(CCCCc2ccc(CCCCc3ccc(OCOC(=O)C=C)cc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate?
The InChIKey is UYSWIZFOPORPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3O6/c1-3-33(39)43-24-41-30-19-14-26(15-20-30)9-5-6-11-28-13-18-29(32(23-28)35(36,37)38)12-8-7-10-27-16-21-31(22-17-27)42-25-44-34(40)4-2/h3-4,13-23H,1-2,5-12,24-25H2.
What are the key properties of [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate?
[4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate has a molecular weight of 610.67 g/mol, XLogP of 7.97, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]butyl]-3-(trifluoromethyl)phenyl]butyl]phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 21036099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).