7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione

C23H19Cl2F3N4O5 — CID 90425981

IUPAC7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(OC(F)(F)F)c1)n2CCC(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2F3N4O5/c1-31-19-18(20(34)30-21(31)35)32(9-8-14(33)10-12-2-4-13(24)5-3-12)22(29-19)36-15-6-7-16(25)17(11-15)37-23(26,27)28/h2-7,11,14,33H,8-10H2,1H3,(H,30,34,35)
InChIKeyLNNHYNWJXWSKGA-UHFFFAOYSA-N
MW559.33 g/mol
LogP4.41
Rot. Bonds8

About 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione

7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione (PubChem CID 90425981) has the molecular formula C23H19Cl2F3N4O5 and a molecular weight of 559.33 g/mol. Its IUPAC name is 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione
PubChem CID90425981
Molecular FormulaC23H19Cl2F3N4O5
Molecular Weight559.33 g/mol
Exact Mass558.07
IUPAC Name7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(OC(F)(F)F)c1)n2CCC(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2F3N4O5/c1-31-19-18(20(34)30-21(31)35)32(9-8-14(33)10-12-2-4-13(24)5-3-12)22(29-19)36-15-6-7-16(25)17(11-15)37-23(26,27)28/h2-7,11,14,33H,8-10H2,1H3,(H,30,34,35)
InChIKeyLNNHYNWJXWSKGA-UHFFFAOYSA-N
XLogP4.41
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.33
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

HC-070
CID 85473309
7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
Example 319 [WO2014143799]
CID 90403462
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 981025
1-(2-chlorobenzyl)-8-(3-methoxyphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1302972
7-[(2-Chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 22331701
8-(2-Chlorophenoxy)-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1007655
8-(2-chlorophenoxy)-1,3-dimethyl-7-[3-(trifluoromethyl)benzyl]-3,7-dihydro-1H-purine-2,6-dione
CID 1296297
8-(2-Chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1026794
8-(Benzyl(methyl)amino)-7-(3-(4-chlorophenoxy)-2-hydroxypropyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 4087336
7-[(4-Chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-phenyldiazenyl-3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 176420184
7-[(2-Chlorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991626

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione (CID 90425981) is 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(OC(F)(F)F)c1)n2CCC(O)Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione?
The InChIKey is LNNHYNWJXWSKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4O5/c1-31-19-18(20(34)30-21(31)35)32(9-8-14(33)10-12-2-4-13(24)5-3-12)22(29-19)36-15-6-7-16(25)17(11-15)37-23(26,27)28/h2-7,11,14,33H,8-10H2,1H3,(H,30,34,35).
What are the key properties of 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione?
7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione has a molecular weight of 559.33 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-chlorophenyl)-3-hydroxybutyl]-8-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-methylpurine-2,6-dione is sourced from PubChem (CID 90425981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).