About [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid (PubChem CID 73204791) has the molecular formula C37H33FNO6P
and a molecular weight of 637.64 g/mol. Its IUPAC name is [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid.
Molecular Properties
| Compound Name | [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid |
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| PubChem CID | 73204791 |
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| Molecular Formula | C37H33FNO6P |
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| Molecular Weight | 637.64 g/mol |
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| Exact Mass | 637.20 |
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| IUPAC Name | [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid |
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| SMILES | O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OCc2ccccc2)N1c1ccccc1 |
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| InChI | InChI=1S/C37H33FNO6P/c38-29-16-11-27(12-17-29)34(40)22-21-33-36(39(37(33)41)30-9-5-2-6-10-30)32-20-15-28(26-13-18-31(19-14-26)46(42,43)44)23-35(32)45-24-25-7-3-1-4-8-25/h1-20,23,33-34,36,40H,21-22,24H2,(H2,42,43,44) |
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| InChIKey | PGOLYSIEPDILTP-UHFFFAOYSA-N |
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| XLogP | 7.09 |
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| TPSA | 107.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.64 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid?
The IUPAC name of [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid (CID 73204791) is [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid is O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OCc2ccccc2)N1c1ccccc1.
What is the InChIKey of [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid?
The InChIKey is PGOLYSIEPDILTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FNO6P/c38-29-16-11-27(12-17-29)34(40)22-21-33-36(39(37(33)41)30-9-5-2-6-10-30)32-20-15-28(26-13-18-31(19-14-26)46(42,43)44)23-35(32)45-24-25-7-3-1-4-8-25/h1-20,23,33-34,36,40H,21-22,24H2,(H2,42,43,44).
What are the key properties of [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid?
[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid has a molecular weight of 637.64 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 73204791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).