[7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate

C22H19FN4O6 — CID 657886

IUPAC[7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccc(F)cc1
InChIInChI=1S/C22H19FN4O6/c1-26-18-17(19(29)25-21(26)31)27(11-15(28)12-32-16-9-7-14(23)8-10-16)22(24-18)33-20(30)13-5-3-2-4-6-13/h2-10,15,28H,11-12H2,1H3,(H,25,29,31)
InChIKeyPKOKAERYVONVSL-UHFFFAOYSA-N
MW454.41 g/mol
LogP1.22
Rot. Bonds7

About [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate

[7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate (PubChem CID 657886) has the molecular formula C22H19FN4O6 and a molecular weight of 454.41 g/mol. Its IUPAC name is [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate.

Molecular Properties

Compound Name[7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
PubChem CID657886
Molecular FormulaC22H19FN4O6
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name[7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate
SMILESCn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccc(F)cc1
InChIInChI=1S/C22H19FN4O6/c1-26-18-17(19(29)25-21(26)31)27(11-15(28)12-32-16-9-7-14(23)8-10-16)22(24-18)33-20(30)13-5-3-2-4-6-13/h2-10,15,28H,11-12H2,1H3,(H,25,29,31)
InChIKeyPKOKAERYVONVSL-UHFFFAOYSA-N
XLogP1.22
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The IUPAC name of [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate (CID 657886) is [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate.
What is the SMILES notation for [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The canonical SMILES for [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate is Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccc(F)cc1.
What is the InChIKey of [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
The InChIKey is PKOKAERYVONVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O6/c1-26-18-17(19(29)25-21(26)31)27(11-15(28)12-32-16-9-7-14(23)8-10-16)22(24-18)33-20(30)13-5-3-2-4-6-13/h2-10,15,28H,11-12H2,1H3,(H,25,29,31).
What are the key properties of [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate?
[7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate has a molecular weight of 454.41 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl] benzoate is sourced from PubChem (CID 657886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).