About 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid
3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid (PubChem CID 90298507) has the molecular formula C32H25FN2O6
and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid.
Molecular Properties
| Compound Name | 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid |
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| PubChem CID | 90298507 |
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| Molecular Formula | C32H25FN2O6 |
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| Molecular Weight | 552.56 g/mol |
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| Exact Mass | 552.17 |
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| IUPAC Name | 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid |
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| SMILES | Cc1noc(-c2ccc(-c3ccc(Oc4c(F)cccc4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 |
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| InChI | InChI=1S/C32H25FN2O6/c1-19-28(34-32(38)39-20(2)21-7-4-3-5-8-21)29(41-35-19)24-13-11-22(12-14-24)23-15-17-25(18-16-23)40-30-26(31(36)37)9-6-10-27(30)33/h3-18,20H,1-2H3,(H,34,38)(H,36,37)/t20-/m1/s1 |
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| InChIKey | CRGWSCWUJDOAJX-HXUWFJFHSA-N |
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| XLogP | 8.26 |
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| TPSA | 110.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.56 |
| LogP ≤ 5 | 8.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid?
The IUPAC name of 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid (CID 90298507) is 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid?
The canonical SMILES for 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid is Cc1noc(-c2ccc(-c3ccc(Oc4c(F)cccc4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid?
The InChIKey is CRGWSCWUJDOAJX-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H25FN2O6/c1-19-28(34-32(38)39-20(2)21-7-4-3-5-8-21)29(41-35-19)24-13-11-22(12-14-24)23-15-17-25(18-16-23)40-30-26(31(36)37)9-6-10-27(30)33/h3-18,20H,1-2H3,(H,34,38)(H,36,37)/t20-/m1/s1.
What are the key properties of 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid?
3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid has a molecular weight of 552.56 g/mol, XLogP of 8.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid is sourced from PubChem (CID 90298507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).