[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C23H18N4O6 — CID 55493656

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCCOc1ccccc1-c1noc(COC(=O)Cn2cnc3c(oc4ccccc43)c2=O)n1
InChIInChI=1S/C23H18N4O6/c1-2-30-16-9-5-4-8-15(16)22-25-18(33-26-22)12-31-19(28)11-27-13-24-20-14-7-3-6-10-17(14)32-21(20)23(27)29/h3-10,13H,2,11-12H2,1H3
InChIKeyIMDPBQUUTJWBNP-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.33
Rot. Bonds7

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 55493656) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID55493656
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCCOc1ccccc1-c1noc(COC(=O)Cn2cnc3c(oc4ccccc43)c2=O)n1
InChIInChI=1S/C23H18N4O6/c1-2-30-16-9-5-4-8-15(16)22-25-18(33-26-22)12-31-19(28)11-27-13-24-20-14-7-3-6-10-17(14)32-21(20)23(27)29/h3-10,13H,2,11-12H2,1H3
InChIKeyIMDPBQUUTJWBNP-UHFFFAOYSA-N
XLogP3.33
TPSA122.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386325
(2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24598673
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24648893
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41296954
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55486642
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-chlorophenyl)sulfanylacetate
CID 41404824
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547374
(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24578066
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821953
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821949

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 55493656) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is CCOc1ccccc1-c1noc(COC(=O)Cn2cnc3c(oc4ccccc43)c2=O)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is IMDPBQUUTJWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6/c1-2-30-16-9-5-4-8-15(16)22-25-18(33-26-22)12-31-19(28)11-27-13-24-20-14-7-3-6-10-17(14)32-21(20)23(27)29/h3-10,13H,2,11-12H2,1H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 446.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55493656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).