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

C29H30ClF3N4O7 — CID 144762284

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

7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione (PubChem CID 144762284) has the molecular formula C29H30ClF3N4O7 and a molecular weight of 639.03 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione
• PubChem CID: 144762284
• Molecular Formula: C29H30ClF3N4O7
• Molecular Weight: 639.03 g/mol
• Exact Mass: 638.18
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-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)n1CCCOC1CCCCO1
• InChI: InChI=1S/C29H30ClF3N4O7/c30-20-10-8-19(9-11-20)18-37-24-25(34-27(39)36(26(24)38)12-4-14-42-23-7-1-2-13-41-23)35-28(37)43-16-15-40-21-5-3-6-22(17-21)44-29(31,32)33/h3,5-6,8-11,17,23H,1-2,4,7,12-16,18H2,(H,34,39)
• InChIKey: OIMHHJSCAWASBD-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 118.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.03
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione (CID 144762284) is 7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-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)n1CCCOC1CCCCO1.

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

The InChIKey is OIMHHJSCAWASBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O7/c30-20-10-8-19(9-11-20)18-37-24-25(34-27(39)36(26(24)38)12-4-14-42-23-7-1-2-13-41-23)35-28(37)43-16-15-40-21-5-3-6-22(17-21)44-29(31,32)33/h3,5-6,8-11,17,23H,1-2,4,7,12-16,18H2,(H,34,39).

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

7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione has a molecular weight of 639.03 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-3H-purine-2,6-dione is sourced from PubChem (CID 144762284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).