About 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90403091) has the molecular formula C24H22ClF3N4O6
and a molecular weight of 554.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
Molecular Properties
| Compound Name | 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione |
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| PubChem CID | 90403091 |
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| Molecular Formula | C24H22ClF3N4O6 |
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| Molecular Weight | 554.91 g/mol |
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| Exact Mass | 554.12 |
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| IUPAC Name | 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione |
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| SMILES | Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(CCOCCO)c1=O |
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| InChI | InChI=1S/C24H22ClF3N4O6/c1-30-21(34)19-20(31(23(30)35)9-11-36-12-10-33)29-22(32(19)14-15-5-7-16(25)8-6-15)37-17-3-2-4-18(13-17)38-24(26,27)28/h2-8,13,33H,9-12,14H2,1H3 |
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| InChIKey | UAYQIXADTVXSEB-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 109.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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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 | 554.91 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90403091) is 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(CCOCCO)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is UAYQIXADTVXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6/c1-30-21(34)19-20(31(23(30)35)9-11-36-12-10-33)29-22(32(19)14-15-5-7-16(25)8-6-15)37-17-3-2-4-18(13-17)38-24(26,27)28/h2-8,13,33H,9-12,14H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 554.91 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).