[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate

C16H9BrClFN2O3 — CID 46856608

IUPAC[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
SMILESO=C(OCc1nc(-c2ccc(Br)cc2)no1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H9BrClFN2O3/c17-10-3-1-9(2-4-10)15-20-14(24-21-15)8-23-16(22)12-6-5-11(19)7-13(12)18/h1-7H,8H2
InChIKeyBUXKHVFBGAELFB-UHFFFAOYSA-N
MW411.61 g/mol
LogP4.65
Rot. Bonds4

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

[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate (PubChem CID 46856608) has the molecular formula C16H9BrClFN2O3 and a molecular weight of 411.61 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
PubChem CID46856608
Molecular FormulaC16H9BrClFN2O3
Molecular Weight411.61 g/mol
Exact Mass409.95
IUPAC Name[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
SMILESO=C(OCc1nc(-c2ccc(Br)cc2)no1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H9BrClFN2O3/c17-10-3-1-9(2-4-10)15-20-14(24-21-15)8-23-16(22)12-6-5-11(19)7-13(12)18/h1-7H,8H2
InChIKeyBUXKHVFBGAELFB-UHFFFAOYSA-N
XLogP4.65
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate?
The IUPAC name of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate (CID 46856608) is [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate is O=C(OCc1nc(-c2ccc(Br)cc2)no1)c1ccc(F)cc1Cl.
What is the InChIKey of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate?
The InChIKey is BUXKHVFBGAELFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClFN2O3/c17-10-3-1-9(2-4-10)15-20-14(24-21-15)8-23-16(22)12-6-5-11(19)7-13(12)18/h1-7H,8H2.
What are the key properties of [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate?
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate has a molecular weight of 411.61 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 46856608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).