ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate

C13H13ClN2O3 — CID 79474823

IUPACethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C13H13ClN2O3/c1-2-18-13(17)8-12-15-11(16-19-12)7-9-4-3-5-10(14)6-9/h3-6H,2,7-8H2,1H3
InChIKeyLTJBIWOGMYYJEG-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.42
Rot. Bonds5

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

ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 79474823) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
PubChem CID79474823
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Nameethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C13H13ClN2O3/c1-2-18-13(17)8-12-15-11(16-19-12)7-9-4-3-5-10(14)6-9/h3-6H,2,7-8H2,1H3
InChIKeyLTJBIWOGMYYJEG-UHFFFAOYSA-N
XLogP2.42
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474900
[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63757779
2-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 71970414
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 55200671
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64670458
ethyl 2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474342
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474355
N-[[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62504123
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63345855
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate (CID 79474823) is ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate is CCOC(=O)Cc1nc(Cc2cccc(Cl)c2)no1.
What is the InChIKey of ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is LTJBIWOGMYYJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-2-18-13(17)8-12-15-11(16-19-12)7-9-4-3-5-10(14)6-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate?
ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 280.71 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 79474823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).