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

C23H20ClF3N4O6 — CID 90440842

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

7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90440842) has the molecular formula C23H20ClF3N4O6 and a molecular weight of 540.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• PubChem CID: 90440842
• Molecular Formula: C23H20ClF3N4O6
• Molecular Weight: 540.88 g/mol
• Exact Mass: 540.10
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
• SMILES: Cn1c(=O)n(CC(O)CO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H20ClF3N4O6/c1-29-19-18(20(34)31(22(29)35)11-15(33)12-32)30(10-13-5-7-14(24)8-6-13)21(28-19)36-16-3-2-4-17(9-16)37-23(25,26)27/h2-9,15,32-33H,10-12H2,1H3
• InChIKey: OVMYZKLSXDQVLR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 120.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.88
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90440842) is 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(CC(O)CO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

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

The InChIKey is OVMYZKLSXDQVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O6/c1-29-19-18(20(34)31(22(29)35)11-15(33)12-32)30(10-13-5-7-14(24)8-6-13)21(28-19)36-16-3-2-4-17(9-16)37-23(25,26)27/h2-9,15,32-33H,10-12H2,1H3.

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

7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 540.88 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90440842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).