About [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate (PubChem CID 25053645) has the molecular formula C30H27F3O5
and a molecular weight of 524.54 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate.
Molecular Properties
| Compound Name | [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate |
|---|
| PubChem CID | 25053645 |
|---|
| Molecular Formula | C30H27F3O5 |
|---|
| Molecular Weight | 524.54 g/mol |
|---|
| Exact Mass | 524.18 |
|---|
| IUPAC Name | [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate |
|---|
| SMILES | CCC(C(=O)OCC1(CO)C/C(=C\c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1)c1ccccc1 |
|---|
| InChI | InChI=1S/C30H27F3O5/c1-2-26(23-6-4-3-5-7-23)28(36)37-19-29(18-34)17-24(27(35)38-29)16-20-8-10-21(11-9-20)22-12-14-25(15-13-22)30(31,32)33/h3-16,26,34H,2,17-19H2,1H3/b24-16+ |
|---|
| InChIKey | DFDDDCZGBUUETF-LFVJCYFKSA-N |
|---|
| XLogP | 6.17 |
|---|
| TPSA | 72.83 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 524.54 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate 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 [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate (CID 25053645) is [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate is CCC(C(=O)OCC1(CO)C/C(=C\c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1)c1ccccc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate?
The InChIKey is DFDDDCZGBUUETF-LFVJCYFKSA-N. The full InChI is InChI=1S/C30H27F3O5/c1-2-26(23-6-4-3-5-7-23)28(36)37-19-29(18-34)17-24(27(35)38-29)16-20-8-10-21(11-9-20)22-12-14-25(15-13-22)30(31,32)33/h3-16,26,34H,2,17-19H2,1H3/b24-16+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate has a molecular weight of 524.54 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-5-oxo-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate is sourced from PubChem (CID 25053645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).