About 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 69303188) has the molecular formula C24H18Cl2F3NO5
and a molecular weight of 528.31 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.
Molecular Properties
| Compound Name | 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid |
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| PubChem CID | 69303188 |
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| Molecular Formula | C24H18Cl2F3NO5 |
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| Molecular Weight | 528.31 g/mol |
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| Exact Mass | 527.05 |
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| IUPAC Name | 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid |
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| SMILES | COC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1 |
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| InChI | InChI=1S/C24H18Cl2F3NO5/c1-13(33-2)21(23(31)32)17-6-4-3-5-14(17)12-34-16-9-18(25)22(19(26)10-16)35-20-8-7-15(11-30-20)24(27,28)29/h3-11H,12H2,1-2H3,(H,31,32) |
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| InChIKey | WYDAQIIFNUECDX-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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| TPSA | 77.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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 | 528.31 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The IUPAC name of 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (CID 69303188) is 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.
What is the SMILES notation for 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The canonical SMILES for 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1.
What is the InChIKey of 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
The InChIKey is WYDAQIIFNUECDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3NO5/c1-13(33-2)21(23(31)32)17-6-4-3-5-14(17)12-34-16-9-18(25)22(19(26)10-16)35-20-8-7-15(11-30-20)24(27,28)29/h3-11H,12H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?
2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 528.31 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 69303188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).