About [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 72783345) has the molecular formula C30H27FNO6P
and a molecular weight of 547.52 g/mol. Its IUPAC name is [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.
Molecular Properties
| Compound Name | [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid |
|---|
| PubChem CID | 72783345 |
|---|
| Molecular Formula | C30H27FNO6P |
|---|
| Molecular Weight | 547.52 g/mol |
|---|
| Exact Mass | 547.16 |
|---|
| IUPAC Name | [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid |
|---|
| SMILES | O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(-c3cccc(P(=O)(O)O)c3)cc2O)N1c1ccccc1 |
|---|
| InChI | InChI=1S/C30H27FNO6P/c31-22-12-9-19(10-13-22)27(33)16-15-26-29(32(30(26)35)23-6-2-1-3-7-23)25-14-11-21(18-28(25)34)20-5-4-8-24(17-20)39(36,37)38/h1-14,17-18,26-27,29,33-34H,15-16H2,(H2,36,37,38) |
|---|
| InChIKey | FBCJALRTDMIKNN-UHFFFAOYSA-N |
|---|
| XLogP | 5.22 |
|---|
| TPSA | 118.30 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 547.52 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid 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 [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The IUPAC name of [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 72783345) is [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.
What is the SMILES notation for [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The canonical SMILES for [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(-c3cccc(P(=O)(O)O)c3)cc2O)N1c1ccccc1.
What is the InChIKey of [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The InChIKey is FBCJALRTDMIKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FNO6P/c31-22-12-9-19(10-13-22)27(33)16-15-26-29(32(30(26)35)23-6-2-1-3-7-23)25-14-11-21(18-28(25)34)20-5-4-8-24(17-20)39(36,37)38/h1-14,17-18,26-27,29,33-34H,15-16H2,(H2,36,37,38).
What are the key properties of [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 547.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 72783345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).