7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione

C24H21Cl2F3N4O5 — CID 90402772

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
• PubChem CID: 90402772
• Molecular Formula: C24H21Cl2F3N4O5
• Molecular Weight: 573.36 g/mol
• Exact Mass: 572.08
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[2-[4-chloro-3-(trifluoromethyl)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)n(CCO)c(=O)c2c1nc(OCCOc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• 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
• InChIKey: BLGUECJRAGOSCM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).