7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione

C24H22ClF3N4O6 — CID 144762014

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione (PubChem CID 144762014) has the molecular formula C24H22ClF3N4O6 and a molecular weight of 554.91 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione
• PubChem CID: 144762014
• Molecular Formula: C24H22ClF3N4O6
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.12
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione
• SMILES: O=c1[nH]c2nc(OCCOc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n1CCCO
• InChI: InChI=1S/C24H22ClF3N4O6/c25-16-7-5-15(6-8-16)14-32-19-20(29-22(35)31(21(19)34)9-2-10-33)30-23(32)37-12-11-36-17-3-1-4-18(13-17)38-24(26,27)28/h1,3-8,13,33H,2,9-12,14H2,(H,29,35)
• InChIKey: HVDHVTHACVACJK-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 120.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione (CID 144762014) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione is O=c1[nH]c2nc(OCCOc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c(=O)n1CCCO.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione?

The InChIKey is HVDHVTHACVACJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6/c25-16-7-5-15(6-8-16)14-32-19-20(29-22(35)31(21(19)34)9-2-10-33)30-23(32)37-12-11-36-17-3-1-4-18(13-17)38-24(26,27)28/h1,3-8,13,33H,2,9-12,14H2,(H,29,35).

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione has a molecular weight of 554.91 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione is sourced from PubChem (CID 144762014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).