methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate

C14H9BrN2O4 — CID 717866

IUPACmethyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1
InChIInChI=1S/C14H9BrN2O4/c1-19-14(18)9-4-2-8(3-5-9)13-16-12(17-21-13)10-6-7-11(15)20-10/h2-7H,1H3
InChIKeyCTDNSFYIPHJIFG-UHFFFAOYSA-N
MW349.14 g/mol
LogP3.55
Rot. Bonds3

About methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate

methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 717866) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID717866
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC Namemethyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1
InChIInChI=1S/C14H9BrN2O4/c1-19-14(18)9-4-2-8(3-5-9)13-16-12(17-21-13)10-6-7-11(15)20-10/h2-7H,1H3
InChIKeyCTDNSFYIPHJIFG-UHFFFAOYSA-N
XLogP3.55
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate (CID 717866) is methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1.
What is the InChIKey of methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is CTDNSFYIPHJIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c1-19-14(18)9-4-2-8(3-5-9)13-16-12(17-21-13)10-6-7-11(15)20-10/h2-7H,1H3.
What are the key properties of methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate?
methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 349.14 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 717866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).