About (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (PubChem CID 69257560) has the molecular formula C30H26FNO4
and a molecular weight of 483.54 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.
Molecular Properties
| Compound Name | (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one |
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| PubChem CID | 69257560 |
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| Molecular Formula | C30H26FNO4 |
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| Molecular Weight | 483.54 g/mol |
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| Exact Mass | 483.18 |
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| IUPAC Name | (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one |
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| SMILES | O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccccc3O)cc2O)N1c1ccccc1 |
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| InChI | InChI=1S/C30H26FNO4/c31-21-13-10-19(11-14-21)26(33)17-16-25-29(32(30(25)36)22-6-2-1-3-7-22)24-15-12-20(18-28(24)35)23-8-4-5-9-27(23)34/h1-15,18,25-26,29,33-35H,16-17H2/t25-,26+,29-/m1/s1 |
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| InChIKey | ADZWRWVORMMMFZ-UWPQIUOOSA-N |
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| XLogP | 6.12 |
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| TPSA | 81.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.54 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (CID 69257560) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccccc3O)cc2O)N1c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The InChIKey is ADZWRWVORMMMFZ-UWPQIUOOSA-N. The full InChI is InChI=1S/C30H26FNO4/c31-21-13-10-19(11-14-21)26(33)17-16-25-29(32(30(25)36)22-6-2-1-3-7-22)24-15-12-20(18-28(24)35)23-8-4-5-9-27(23)34/h1-15,18,25-26,29,33-35H,16-17H2/t25-,26+,29-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one has a molecular weight of 483.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 69257560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).