About methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 58082062) has the molecular formula C24H19Cl2F3N2O4
and a molecular weight of 527.33 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| PubChem CID | 58082062 |
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| Molecular Formula | C24H19Cl2F3N2O4 |
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| Molecular Weight | 527.33 g/mol |
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| Exact Mass | 526.07 |
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| IUPAC Name | methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| SMILES | CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Cc2ccc(Cl)cc2Cl)n1 |
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| InChI | InChI=1S/C24H19Cl2F3N2O4/c1-33-13-18(23(32)34-2)17-6-4-3-5-15(17)12-35-22-11-20(24(27,28)29)30-21(31-22)9-14-7-8-16(25)10-19(14)26/h3-8,10-11,13H,9,12H2,1-2H3/b18-13+ |
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| InChIKey | PEPGLZOZKCFZFH-QGOAFFKASA-N |
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| XLogP | 6.13 |
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| TPSA | 70.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 527.33 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 58082062) is methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is PEPGLZOZKCFZFH-QGOAFFKASA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c1-33-13-18(23(32)34-2)17-6-4-3-5-15(17)12-35-22-11-20(24(27,28)29)30-21(31-22)9-14-7-8-16(25)10-19(14)26/h3-8,10-11,13H,9,12H2,1-2H3/b18-13+.
What are the key properties of methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 527.33 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 58082062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).