ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate

C14H14Cl2N2O3 — CID 107917955

IUPACethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C14H14Cl2N2O3/c1-3-11(14(19)20-4-2)13-17-12(18-21-13)8-5-9(15)7-10(16)6-8/h5-7,11H,3-4H2,1-2H3
InChIKeyLOUIWIXQNDGTNL-UHFFFAOYSA-N
MW329.18 g/mol
LogP4.10
Rot. Bonds5

About ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 107917955) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID107917955
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Nameethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(-c2cc(Cl)cc(Cl)c2)no1
InChIInChI=1S/C14H14Cl2N2O3/c1-3-11(14(19)20-4-2)13-17-12(18-21-13)8-5-9(15)7-10(16)6-8/h5-7,11H,3-4H2,1-2H3
InChIKeyLOUIWIXQNDGTNL-UHFFFAOYSA-N
XLogP4.10
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3,5-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 107917947
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)butanoate
CID 79020202
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548765
3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 107917960
ethyl 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 79475173
ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79474278
ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116704739
ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116632875
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344808
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 114015751
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344368
1-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 107917796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 107917955) is ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(-c2cc(Cl)cc(Cl)c2)no1.
What is the InChIKey of ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is LOUIWIXQNDGTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-3-11(14(19)20-4-2)13-17-12(18-21-13)8-5-9(15)7-10(16)6-8/h5-7,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 329.18 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 107917955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).