About 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one (PubChem CID 118284345) has the molecular formula C26H28F2N2O6S
and a molecular weight of 534.58 g/mol. Its IUPAC name is 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one.
Molecular Properties
| Compound Name | 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one |
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| PubChem CID | 118284345 |
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| Molecular Formula | C26H28F2N2O6S |
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| Molecular Weight | 534.58 g/mol |
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| Exact Mass | 534.16 |
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| IUPAC Name | 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one |
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| SMILES | CS(=O)(=O)C1CN(CCOc2ccc(N3CC=C(Oc4ccc(C5CC5)cc4)C3=O)cc2OC(F)F)C1 |
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| InChI | InChI=1S/C26H28F2N2O6S/c1-37(32,33)21-15-29(16-21)12-13-34-22-9-6-19(14-24(22)36-26(27)28)30-11-10-23(25(30)31)35-20-7-4-18(5-8-20)17-2-3-17/h4-10,14,17,21,26H,2-3,11-13,15-16H2,1H3 |
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| InChIKey | ZHWQJQYMKDYXFK-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 85.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.58 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one (CID 118284345) is 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one is CS(=O)(=O)C1CN(CCOc2ccc(N3CC=C(Oc4ccc(C5CC5)cc4)C3=O)cc2OC(F)F)C1.
What is the InChIKey of 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The InChIKey is ZHWQJQYMKDYXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O6S/c1-37(32,33)21-15-29(16-21)12-13-34-22-9-6-19(14-24(22)36-26(27)28)30-11-10-23(25(30)31)35-20-7-4-18(5-8-20)17-2-3-17/h4-10,14,17,21,26H,2-3,11-13,15-16H2,1H3.
What are the key properties of 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one has a molecular weight of 534.58 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 118284345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).