(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate

C18H16ClN3O4 — CID 29429185

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C18H16ClN3O4/c1-18(2,25-14-7-5-13(19)6-8-14)17(23)24-11-15-21-16(22-26-15)12-4-3-9-20-10-12/h3-10H,11H2,1-2H3
InChIKeyFNYDBHMTFHOCML-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.69
Rot. Bonds6

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 29429185) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID29429185
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C18H16ClN3O4/c1-18(2,25-14-7-5-13(19)6-8-14)17(23)24-11-15-21-16(22-26-15)12-4-3-9-20-10-12/h3-10H,11H2,1-2H3
InChIKeyFNYDBHMTFHOCML-UHFFFAOYSA-N
XLogP3.69
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1085872
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(2-chlorophenyl)propanoate
CID 71900087
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-5-sulfamoylbenzoate
CID 55492427
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-2-nitrobenzoate
CID 36911130
2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetamide
CID 173127874
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid
CID 138397280
methyl 2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474655
1,1-difluoro-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 55203346
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78841391
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-methylphenoxy)acetate
CID 29433226
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55562582

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 29429185) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1nc(-c2cccnc2)no1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is FNYDBHMTFHOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-18(2,25-14-7-5-13(19)6-8-14)17(23)24-11-15-21-16(22-26-15)12-4-3-9-20-10-12/h3-10H,11H2,1-2H3.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 373.80 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 29429185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).