About methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate
methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate (PubChem CID 44629445) has the molecular formula C32H26F2N3O5P-2
and a molecular weight of 601.55 g/mol. Its IUPAC name is methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate |
|---|
| PubChem CID | 44629445 |
|---|
| Molecular Formula | C32H26F2N3O5P-2 |
|---|
| Molecular Weight | 601.55 g/mol |
|---|
| Exact Mass | 601.16 |
|---|
| IUPAC Name | methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate |
|---|
| SMILES | COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1 |
|---|
| InChI | InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/p-2/b10-7+/t31-/m1/s1 |
|---|
| InChIKey | GWWTUJWRRCTCSI-AOCUTKQBSA-L |
|---|
| XLogP | 5.27 |
|---|
| TPSA | 120.20 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 601.55 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate 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 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate?
The IUPAC name of methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate (CID 44629445) is methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate is COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate?
The InChIKey is GWWTUJWRRCTCSI-AOCUTKQBSA-L. The full InChI is InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/p-2/b10-7+/t31-/m1/s1.
What are the key properties of methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate?
methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate has a molecular weight of 601.55 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate is sourced from PubChem (CID 44629445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).