7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione

C42H30Cl4F6N8O6 — CID 159593822

IUPAC7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2F3N4O3.C20H13Cl2F3N4O3/c1-3-30-19(32)17-18(29(2)21(30)33)28-20(31(17)11-12-4-6-13(23)7-5-12)34-14-8-9-16(24)15(10-14)22(25,26)27;1-28-16-15(17(30)27-18(28)31)29(9-10-2-4-11(21)5-3-10)19(26-16)32-12-6-7-14(22)13(8-12)20(23,24)25/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,27,30,31)
InChIKeyMKONYHMXSILDDD-UHFFFAOYSA-N
MW998.55 g/mol
LogP9.67
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione (PubChem CID 159593822) has the molecular formula C42H30Cl4F6N8O6 and a molecular weight of 998.55 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione
PubChem CID159593822
Molecular FormulaC42H30Cl4F6N8O6
Molecular Weight998.55 g/mol
Exact Mass996.09
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2F3N4O3.C20H13Cl2F3N4O3/c1-3-30-19(32)17-18(29(2)21(30)33)28-20(31(17)11-12-4-6-13(23)7-5-12)34-14-8-9-16(24)15(10-14)22(25,26)27;1-28-16-15(17(30)27-18(28)31)29(9-10-2-4-11(21)5-3-10)19(26-16)32-12-6-7-14(22)13(8-12)20(23,24)25/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,27,30,31)
InChIKeyMKONYHMXSILDDD-UHFFFAOYSA-N
XLogP9.67
TPSA152.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.55
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1271697
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
9-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155562789
1-(2-chlorobenzyl)-8-(3,4-dimethylphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3778955
7-(2-chloro-5-methoxybenzyl)-8-{[3-(dimethylamino)propyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2979849
1-[(2-Chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3691584
1-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3717520
8-[(2-aminoethyl)amino]-7-(2-chloro-5-methoxybenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4031467
8-(4-chlorophenoxy)-1-(4-fluorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4258584
7-[(2,4-Dichlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-1,3,7-trihydr opurine-2,6-dione
CID 5090838
8-(4-chlorophenoxy)-7-(3-fluorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1115907
8-(4-chlorophenoxy)-7-(2-fluorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1505978

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione (CID 159593822) is 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione?
The InChIKey is MKONYHMXSILDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O3.C20H13Cl2F3N4O3/c1-3-30-19(32)17-18(29(2)21(30)33)28-20(31(17)11-12-4-6-13(23)7-5-12)34-14-8-9-16(24)15(10-14)22(25,26)27;1-28-16-15(17(30)27-18(28)31)29(9-10-2-4-11(21)5-3-10)19(26-16)32-12-6-7-14(22)13(8-12)20(23,24)25/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,27,30,31).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione has a molecular weight of 998.55 g/mol, XLogP of 9.67, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione is sourced from PubChem (CID 159593822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).