7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C23H19ClF4N4O4 — CID 85473308

IUPAC7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClF4N4O4/c1-30-19-18(20(34)31(22(30)35)9-2-10-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-15-7-8-17(25)16(11-15)23(26,27)28/h3-8,11,33H,2,9-10,12H2,1H3
InChIKeyVAOQTYIYXYSSGL-UHFFFAOYSA-N
MW526.87 g/mol
LogP3.93
Rot. Bonds7

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

7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 85473308) has the molecular formula C23H19ClF4N4O4 and a molecular weight of 526.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID85473308
Molecular FormulaC23H19ClF4N4O4
Molecular Weight526.87 g/mol
Exact Mass526.10
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H19ClF4N4O4/c1-30-19-18(20(34)31(22(30)35)9-2-10-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-15-7-8-17(25)16(11-15)23(26,27)28/h3-8,11,33H,2,9-10,12H2,1H3
InChIKeyVAOQTYIYXYSSGL-UHFFFAOYSA-N
XLogP3.93
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
Msx-2
CID 10046145
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
7-benzyl-8-(2,5-dimethylphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 989638
7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1271697
7-Benzyl-8-(4-methoxy-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 3596257
8-(2-Methoxyethoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3709177
3-Benzyl-8-[2-(difluoromethoxy)-3-methoxyphenyl]-7-(2-hydroxyethyl)purine-2,6-dione
CID 4804048
1-[(2,4-Dichlorophenyl)methyl]-3,7-dimethyl-8-phenoxy-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991132
9-[(3-methoxyphenyl)methyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 44437471
(R)-1-(3,4-difluorobenzyl)-5-ethyl-7-isopropyl-2-(3-(trifluoromethoxy)phenyl)-7,8-dihydro-1H-imidazo[2,1-b]purin-4(5H)-one
CID 54580621

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 85473308) is 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is VAOQTYIYXYSSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O4/c1-30-19-18(20(34)31(22(30)35)9-2-10-33)32(12-13-3-5-14(24)6-4-13)21(29-19)36-15-7-8-17(25)16(11-15)23(26,27)28/h3-8,11,33H,2,9-10,12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 526.87 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 85473308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).