[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

C22H21N3O6 — CID 55486642

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCCOc1ccccc1-c1noc(COC(=O)CCCn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C22H21N3O6/c1-2-28-17-10-5-3-8-15(17)21-23-19(31-24-21)14-29-20(26)12-7-13-25-16-9-4-6-11-18(16)30-22(25)27/h3-6,8-11H,2,7,12-14H2,1H3
InChIKeyPSKYYZLMAVDEDN-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.57
Rot. Bonds9

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 55486642) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID55486642
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCCOc1ccccc1-c1noc(COC(=O)CCCn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C22H21N3O6/c1-2-28-17-10-5-3-8-15(17)21-23-19(31-24-21)14-29-20(26)12-7-13-25-16-9-4-6-11-18(16)30-22(25)27/h3-6,8-11H,2,7,12-14H2,1H3
InChIKeyPSKYYZLMAVDEDN-UHFFFAOYSA-N
XLogP3.57
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[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 2-(4-chlorophenyl)sulfanylacetate
CID 41404824
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403446
[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 3-benzamidobutanoate
CID 55492956
[4-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55444882
[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
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 28594490
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310901
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310936
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 55486642) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is CCOc1ccccc1-c1noc(COC(=O)CCCn2c(=O)oc3ccccc32)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is PSKYYZLMAVDEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-2-28-17-10-5-3-8-15(17)21-23-19(31-24-21)14-29-20(26)12-7-13-25-16-9-4-6-11-18(16)30-22(25)27/h3-6,8-11H,2,7,12-14H2,1H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 423.43 g/mol, XLogP of 3.57, 9 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 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 55486642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).