About [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate
[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate (PubChem CID 143147593) has the molecular formula C26H20ClF4NO3
and a molecular weight of 505.90 g/mol. Its IUPAC name is [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate.
Molecular Properties
| Compound Name | [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate |
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| PubChem CID | 143147593 |
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| Molecular Formula | C26H20ClF4NO3 |
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| Molecular Weight | 505.90 g/mol |
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| Exact Mass | 505.11 |
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| IUPAC Name | [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate |
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| SMILES | C=C(C(=O)OCc1cccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)c1)C(c1ccccn1)C1CC1 |
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| InChI | InChI=1S/C26H20ClF4NO3/c1-15(23(17-8-9-17)22-7-2-3-10-32-22)25(33)34-14-16-5-4-6-19(11-16)35-24-20(27)12-18(13-21(24)28)26(29,30)31/h2-7,10-13,17,23H,1,8-9,14H2 |
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| InChIKey | DKQQMWAESKYXOW-UHFFFAOYSA-N |
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| XLogP | 7.48 |
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| TPSA | 48.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.90 |
| LogP ≤ 5 | 7.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate?
The IUPAC name of [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate (CID 143147593) is [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate?
The canonical SMILES for [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate is C=C(C(=O)OCc1cccc(Oc2c(F)cc(C(F)(F)F)cc2Cl)c1)C(c1ccccn1)C1CC1.
What is the InChIKey of [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate?
The InChIKey is DKQQMWAESKYXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4NO3/c1-15(23(17-8-9-17)22-7-2-3-10-32-22)25(33)34-14-16-5-4-6-19(11-16)35-24-20(27)12-18(13-21(24)28)26(29,30)31/h2-7,10-13,17,23H,1,8-9,14H2.
What are the key properties of [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate?
[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate has a molecular weight of 505.90 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl]methyl 2-[cyclopropyl(pyridin-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 143147593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).