About 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione
7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione (PubChem CID 90402772) has the molecular formula C24H21Cl2F3N4O5
and a molecular weight of 573.36 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione.
Molecular Properties
| Compound Name | 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione |
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| PubChem CID | 90402772 |
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| Molecular Formula | C24H21Cl2F3N4O5 |
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| Molecular Weight | 573.36 g/mol |
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| Exact Mass | 572.08 |
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| IUPAC Name | 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione |
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| SMILES | Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C24H21Cl2F3N4O5/c1-31-20-19(21(35)32(8-9-34)23(31)36)33(13-14-2-4-15(25)5-3-14)22(30-20)38-11-10-37-16-6-7-18(26)17(12-16)24(27,28)29/h2-7,12,34H,8-11,13H2,1H3 |
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| InChIKey | BLGUECJRAGOSCM-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 100.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 573.36 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione (CID 90402772) is 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is BLGUECJRAGOSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N4O5/c1-31-20-19(21(35)32(8-9-34)23(31)36)33(13-14-2-4-15(25)5-3-14)22(30-20)38-11-10-37-16-6-7-18(26)17(12-16)24(27,28)29/h2-7,12,34H,8-11,13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 573.36 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).