ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate

C13H13ClN2O4 — CID 106818962

IUPACethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)cc2OC)no1
InChIInChI=1S/C13H13ClN2O4/c1-3-19-12(17)7-11-15-13(16-20-11)9-5-4-8(14)6-10(9)18-2/h4-6H,3,7H2,1-2H3
InChIKeyBDKZCBSVHFBPRZ-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.50
Rot. Bonds5

About ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate

ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 106818962) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID106818962
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Nameethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(Cl)cc2OC)no1
InChIInChI=1S/C13H13ClN2O4/c1-3-19-12(17)7-11-15-13(16-20-11)9-5-4-8(14)6-10(9)18-2/h4-6H,3,7H2,1-2H3
InChIKeyBDKZCBSVHFBPRZ-UHFFFAOYSA-N
XLogP2.50
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 106818943
N-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 106818714
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
5-(azetidin-3-ylmethyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818688
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106818875
2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106819882
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818575
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 106818696
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,4-dichlorophenoxy)propanoate
CID 55393660
(1S)-1-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145196
ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474823
ethyl 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate (CID 106818962) is ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(Cl)cc2OC)no1.
What is the InChIKey of ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is BDKZCBSVHFBPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-3-19-12(17)7-11-15-13(16-20-11)9-5-4-8(14)6-10(9)18-2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 296.71 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 106818962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).