7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione

C54H48Cl2F6N8O9 — CID 157322493

About 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (PubChem CID 157322493) has the molecular formula C54H48Cl2F6N8O9 and a molecular weight of 1137.92 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
• PubChem CID: 157322493
• Molecular Formula: C54H48Cl2F6N8O9
• Molecular Weight: 1137.92 g/mol
• Exact Mass: 1136.28
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione
• SMILES: COc1ccc(Cn2c(=O)c3c(nc(CCCOc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C31H28ClF3N4O5.C23H20ClF3N4O4/c1-37-28-27(29(40)39(30(37)41)19-21-10-14-23(42-2)15-11-21)38(18-20-8-12-22(32)13-9-20)26(36-28)7-4-16-43-24-5-3-6-25(17-24)44-31(33,34)35;1-30-20-19(21(32)29-22(30)33)31(13-14-7-9-15(24)10-8-14)18(28-20)6-3-11-34-16-4-2-5-17(12-16)35-23(25,26)27/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3;2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33)
• InChIKey: BEIHPTVESMOMSE-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 180.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.92
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione (CID 157322493) is 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(nc(CCCOc4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(CCCOc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

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

The InChIKey is BEIHPTVESMOMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O5.C23H20ClF3N4O4/c1-37-28-27(29(40)39(30(37)41)19-21-10-14-23(42-2)15-11-21)38(18-20-8-12-22(32)13-9-20)26(36-28)7-4-16-43-24-5-3-6-25(17-24)44-31(33,34)35;1-30-20-19(21(32)29-22(30)33)31(13-14-7-9-15(24)10-8-14)18(28-20)6-3-11-34-16-4-2-5-17(12-16)35-23(25,26)27/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3;2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,29,32,33).

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

7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione has a molecular weight of 1137.92 g/mol, XLogP of 9.60, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-[3-(trifluoromethoxy)phenoxy]propyl]purine-2,6-dione is sourced from PubChem (CID 157322493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).