About phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 87248245) has the molecular formula C26H26F3NO6
and a molecular weight of 505.49 g/mol. Its IUPAC name is phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
Molecular Properties
| Compound Name | phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate |
|---|
| PubChem CID | 87248245 |
|---|
| Molecular Formula | C26H26F3NO6 |
|---|
| Molecular Weight | 505.49 g/mol |
|---|
| Exact Mass | 505.17 |
|---|
| IUPAC Name | phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate |
|---|
| SMILES | COc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)Oc1ccccc1)C(=O)OC2 |
|---|
| InChI | InChI=1S/C26H26F3NO6/c1-15(11-13-20(31)36-17-8-6-5-7-9-17)10-12-18-22(30(3)25(33)26(27,28)29)21-19(14-35-24(21)32)16(2)23(18)34-4/h5-10H,11-14H2,1-4H3/b15-10+ |
|---|
| InChIKey | HVOGDDQWIMWQHY-XNTDXEJSSA-N |
|---|
| XLogP | 5.07 |
|---|
| TPSA | 82.14 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 505.49 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-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 phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 87248245) is phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)Oc1ccccc1)C(=O)OC2.
What is the InChIKey of phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is HVOGDDQWIMWQHY-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H26F3NO6/c1-15(11-13-20(31)36-17-8-6-5-7-9-17)10-12-18-22(30(3)25(33)26(27,28)29)21-19(14-35-24(21)32)16(2)23(18)34-4/h5-10H,11-14H2,1-4H3/b15-10+.
What are the key properties of phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 505.49 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 87248245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).