8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione

C111H93Cl7F12N20O17 — CID 158428552

About 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione

8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 158428552) has the molecular formula C111H93Cl7F12N20O17 and a molecular weight of 2455.23 g/mol. Its IUPAC name is 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 158428552
• Molecular Formula: C111H93Cl7F12N20O17
• Molecular Weight: 2455.23 g/mol
• Exact Mass: 2450.47
• IUPAC Name: 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1C(C)(F)F.Cn1c(=O)c2c(nc(Oc3cc(Cl)cc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(F)c(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)c(F)c2)n(C)c1=O
• InChI: InChI=1S/C23H21ClF2N4O3.C22H18Cl2F2N4O4.C22H18Cl2F2N4O3.C22H18ClF3N4O4.C22H18ClF3N4O3/c1-13-5-10-16(11-17(13)23(2,25)26)33-21-27-19-18(20(31)29(4)22(32)28(19)3)30(21)12-14-6-8-15(24)9-7-14;1-22(25,26)34-16-9-14(24)8-15(10-16)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-4-6-13(23)7-5-12;1-22(25,26)15-10-14(8-9-16(15)24)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-4-6-13(23)7-5-12;1-22(25,26)34-14-6-4-5-13(10-14)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-7-8-15(23)16(24)9-12;1-22(25,26)15-10-14(8-9-16(15)24)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-4-6-13(23)7-5-12/h5-11H,12H2,1-4H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3
• InChIKey: HBJCMSSYQRLGFI-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 373.71 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2455.23
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione (CID 158428552) is 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione is Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1C(C)(F)F.Cn1c(=O)c2c(nc(Oc3cc(Cl)cc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3ccc(F)c(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)c(F)c2)n(C)c1=O.

What is the InChIKey of 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione?

The InChIKey is HBJCMSSYQRLGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3.C22H18Cl2F2N4O4.C22H18Cl2F2N4O3.C22H18ClF3N4O4.C22H18ClF3N4O3/c1-13-5-10-16(11-17(13)23(2,25)26)33-21-27-19-18(20(31)29(4)22(32)28(19)3)30(21)12-14-6-8-15(24)9-7-14;1-22(25,26)34-16-9-14(24)8-15(10-16)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-4-6-13(23)7-5-12;1-22(25,26)15-10-14(8-9-16(15)24)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-4-6-13(23)7-5-12;1-22(25,26)34-14-6-4-5-13(10-14)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-7-8-15(23)16(24)9-12;1-22(25,26)15-10-14(8-9-16(15)24)33-20-27-18-17(19(31)29(3)21(32)28(18)2)30(20)11-12-4-6-13(23)7-5-12/h5-11H,12H2,1-4H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3;4-10H,11H2,1-3H3.

What are the key properties of 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione?

8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 2455.23 g/mol, XLogP of 21.85, 27 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-chloro-5-(1,1-difluoroethoxy)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;8-[4-chloro-3-(1,1-difluoroethyl)phenoxy]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chloro-3-fluorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)-4-methylphenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 158428552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).