[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate

C23H22N4O6 — CID 91901280

IUPAC[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
SMILESCc1ccc(OCC(O)Cn2c(OC(=O)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C23H22N4O6/c1-14-8-10-17(11-9-14)32-13-16(28)12-27-18-19(26(2)22(31)25-20(18)29)24-23(27)33-21(30)15-6-4-3-5-7-15/h3-11,16,28H,12-13H2,1-2H3,(H,25,29,31)
InChIKeyKAPDSQNZRAPQJU-UHFFFAOYSA-N
MW450.45 g/mol
LogP1.39
Rot. Bonds7

About [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate

[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate (PubChem CID 91901280) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate.

Molecular Properties

Compound Name[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
PubChem CID91901280
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
SMILESCc1ccc(OCC(O)Cn2c(OC(=O)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C23H22N4O6/c1-14-8-10-17(11-9-14)32-13-16(28)12-27-18-19(26(2)22(31)25-20(18)29)24-23(27)33-21(30)15-6-4-3-5-7-15/h3-11,16,28H,12-13H2,1-2H3,(H,25,29,31)
InChIKeyKAPDSQNZRAPQJU-UHFFFAOYSA-N
XLogP1.39
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate with MolForge

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Related Compounds

7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
[7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
CID 1103244
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901256
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901269
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 3295488
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 136915623
8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 5181451
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 99806456
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
CID 124906797

Frequently Asked Questions

What is the IUPAC name of [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The IUPAC name of [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate (CID 91901280) is [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate.
What is the SMILES notation for [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The canonical SMILES for [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate is Cc1ccc(OCC(O)Cn2c(OC(=O)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The InChIKey is KAPDSQNZRAPQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-14-8-10-17(11-9-14)32-13-16(28)12-27-18-19(26(2)22(31)25-20(18)29)24-23(27)33-21(30)15-6-4-3-5-7-15/h3-11,16,28H,12-13H2,1-2H3,(H,25,29,31).
What are the key properties of [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
[7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate has a molecular weight of 450.45 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate is sourced from PubChem (CID 91901280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).