ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate

C14H15BrN2O3 — CID 79474742

IUPACethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C14H15BrN2O3/c1-3-19-14(18)9(2)13-16-12(17-20-13)8-10-4-6-11(15)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyQBYFWEINSSAQOQ-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.09
Rot. Bonds5

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

ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79474742) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79474742
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Nameethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C14H15BrN2O3/c1-3-19-14(18)9(2)13-16-12(17-20-13)8-10-4-6-11(15)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyQBYFWEINSSAQOQ-UHFFFAOYSA-N
XLogP3.09
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 79474742) is ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)c1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is QBYFWEINSSAQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-3-19-14(18)9(2)13-16-12(17-20-13)8-10-4-6-11(15)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 339.19 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79474742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).