About 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione
7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione (PubChem CID 90441012) has the molecular formula C25H23Cl2F3N4O4
and a molecular weight of 571.38 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione.
Molecular Properties
| Compound Name | 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione |
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| PubChem CID | 90441012 |
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| Molecular Formula | C25H23Cl2F3N4O4 |
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| Molecular Weight | 571.38 g/mol |
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| Exact Mass | 570.10 |
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| IUPAC Name | 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione |
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| SMILES | CCCOCCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O |
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| InChI | InChI=1S/C25H23Cl2F3N4O4/c1-3-11-37-12-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)14-15-4-6-16(26)7-5-15)38-17-8-9-19(27)18(13-17)25(28,29)30/h4-9,13H,3,10-12,14H2,1-2H3 |
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| InChIKey | PICSMNHXXXHLBJ-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 80.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.38 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione (CID 90441012) is 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione is CCCOCCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione?
The InChIKey is PICSMNHXXXHLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N4O4/c1-3-11-37-12-10-33-22(35)20-21(32(2)24(33)36)31-23(34(20)14-15-4-6-16(26)7-5-15)38-17-8-9-19(27)18(13-17)25(28,29)30/h4-9,13H,3,10-12,14H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione has a molecular weight of 571.38 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methyl-1-(2-propoxyethyl)purine-2,6-dione is sourced from PubChem (CID 90441012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).