7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane

C102H102Cl4F12N16O24 — CID 160585787

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-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane

7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane (PubChem CID 160585787) has the molecular formula C102H102Cl4F12N16O24 and a molecular weight of 2305.81 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane
• PubChem CID: 160585787
• Molecular Formula: C102H102Cl4F12N16O24
• Molecular Weight: 2305.81 g/mol
• Exact Mass: 2302.58
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane
• SMILES: C1CCOC1.CCC(Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O)OC.CCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCO.COC(CO)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)n(CC(O)CO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClF3N4O5.C24H22ClF3N4O6.C24H22ClF3N4O5.C23H20ClF3N4O6.C4H8O.C2H6O/c1-4-17(36-3)14-33-22(34)20-21(31(2)24(33)35)30-23(32(20)13-15-8-10-16(26)11-9-15)37-18-6-5-7-19(12-18)38-25(27,28)29;1-30-20-19(21(34)32(23(30)35)12-18(13-33)36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-16-4-3-5-17(10-16)38-24(26,27)28;1-3-16(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)36-17-5-4-6-18(11-17)37-24(26,27)28;1-29-19-18(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;1-2-4-5-3-1;1-2-3/h5-12,17H,4,13-14H2,1-3H3;3-10,18,33H,11-13H2,1-2H3;4-11,16,33H,3,12-13H2,1-2H3;2-9,15,32-33H,10-12H2,1H3;1-4H2;3H,2H2,1H3
• InChIKey: RCJHXRXPMPJMGE-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 449.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.81
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

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;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane?

The IUPAC name 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-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane (CID 160585787) is 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane is C1CCOC1.CCC(Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O)OC.CCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CCO.COC(CO)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.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;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane?

The InChIKey is RCJHXRXPMPJMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5.C24H22ClF3N4O6.C24H22ClF3N4O5.C23H20ClF3N4O6.C4H8O.C2H6O/c1-4-17(36-3)14-33-22(34)20-21(31(2)24(33)35)30-23(32(20)13-15-8-10-16(26)11-9-15)37-18-6-5-7-19(12-18)38-25(27,28)29;1-30-20-19(21(34)32(23(30)35)12-18(13-33)36-2)31(11-14-6-8-15(25)9-7-14)22(29-20)37-16-4-3-5-17(10-16)38-24(26,27)28;1-3-16(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)36-17-5-4-6-18(11-17)37-24(26,27)28;1-29-19-18(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;1-2-4-5-3-1;1-2-3/h5-12,17H,4,13-14H2,1-3H3;3-10,18,33H,11-13H2,1-2H3;4-11,16,33H,3,12-13H2,1-2H3;2-9,15,32-33H,10-12H2,1H3;1-4H2;3H,2H2,1H3.

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-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane?

7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane has a molecular weight of 2305.81 g/mol, XLogP of 15.51, 34 rotatable bonds, 5 hydrogen bond donors, and 40 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;7-[(4-chlorophenyl)methyl]-1-(2-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-2-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-methoxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;ethanol;oxolane is sourced from PubChem (CID 160585787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).