[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate

C21H20N4O5 — CID 41296954

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCCOc1ccccc1-c1noc(COC(=O)Cn2c(=O)n(C)c3ccccc32)n1
InChIInChI=1S/C21H20N4O5/c1-3-28-17-11-7-4-8-14(17)20-22-18(30-23-20)13-29-19(26)12-25-16-10-6-5-9-15(16)24(2)21(25)27/h4-11H,3,12-13H2,1-2H3
InChIKeyQXZGJWFTMVLACE-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.53
Rot. Bonds7

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (PubChem CID 41296954) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
PubChem CID41296954
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
SMILESCCOc1ccccc1-c1noc(COC(=O)Cn2c(=O)n(C)c3ccccc32)n1
InChIInChI=1S/C21H20N4O5/c1-3-28-17-11-7-4-8-14(17)20-22-18(30-23-20)13-29-19(26)12-25-16-10-6-5-9-15(16)24(2)21(25)27/h4-11H,3,12-13H2,1-2H3
InChIKeyQXZGJWFTMVLACE-UHFFFAOYSA-N
XLogP2.53
TPSA101.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate with MolForge

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41295917
[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
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate
CID 55492956
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
CID 24649256
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55493656
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42319089
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 16600938
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate (CID 41296954) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is CCOc1ccccc1-c1noc(COC(=O)Cn2c(=O)n(C)c3ccccc32)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
The InChIKey is QXZGJWFTMVLACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-3-28-17-11-7-4-8-14(17)20-22-18(30-23-20)13-29-19(26)12-25-16-10-6-5-9-15(16)24(2)21(25)27/h4-11H,3,12-13H2,1-2H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate has a molecular weight of 408.41 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate is sourced from PubChem (CID 41296954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).