[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C19H20N4O6 — CID 25161882

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H20N4O6/c1-4-28-13-7-5-12(6-8-13)14(24)10-29-15(25)9-23-11-20-17-16(23)18(26)22(3)19(27)21(17)2/h5-8,11H,4,9-10H2,1-3H3
InChIKeyWQFNZQJFZIKFDI-UHFFFAOYSA-N
MW400.39 g/mol
LogP0.26
Rot. Bonds7

About [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 25161882) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID25161882
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H20N4O6/c1-4-28-13-7-5-12(6-8-13)14(24)10-29-15(25)9-23-11-20-17-16(23)18(26)22(3)19(27)21(17)2/h5-8,11H,4,9-10H2,1-3H3
InChIKeyWQFNZQJFZIKFDI-UHFFFAOYSA-N
XLogP0.26
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 25161882) is [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CCOc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is WQFNZQJFZIKFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-4-28-13-7-5-12(6-8-13)14(24)10-29-15(25)9-23-11-20-17-16(23)18(26)22(3)19(27)21(17)2/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 400.39 g/mol, XLogP of 0.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 25161882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).