About methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71654920) has the molecular formula C23H18ClF4N3O4
and a molecular weight of 511.86 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
|---|
| PubChem CID | 71654920 |
|---|
| Molecular Formula | C23H18ClF4N3O4 |
|---|
| Molecular Weight | 511.86 g/mol |
|---|
| Exact Mass | 511.09 |
|---|
| IUPAC Name | methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
|---|
| SMILES | CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(Cl)cc2F)n1 |
|---|
| InChI | InChI=1S/C23H18ClF4N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+ |
|---|
| InChIKey | VRYQAHVRCJYXRB-FOWTUZBSSA-N |
|---|
| XLogP | 5.77 |
|---|
| TPSA | 82.57 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 511.86 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71654920) is methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(Cl)cc2F)n1.
What is the InChIKey of methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is VRYQAHVRCJYXRB-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H18ClF4N3O4/c1-33-12-16(21(32)34-2)15-6-4-3-5-13(15)11-35-20-10-19(23(26,27)28)30-22(31-20)29-18-8-7-14(24)9-17(18)25/h3-10,12H,11H2,1-2H3,(H,29,30,31)/b16-12+.
What are the key properties of methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 511.86 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-(4-chloro-2-fluoroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71654920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).