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

C16H9BrClFN2O3 — CID 34416851

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)c1cc(Cl)ccc1F
InChIInChI=1S/C16H9BrClFN2O3/c17-10-3-1-2-9(6-10)15-20-14(24-21-15)8-23-16(22)12-7-11(18)4-5-13(12)19/h1-7H,8H2
InChIKeyZHNFIHGHOIBMLN-UHFFFAOYSA-N
MW411.61 g/mol
LogP4.65
Rot. Bonds4

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

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate (PubChem CID 34416851) has the molecular formula C16H9BrClFN2O3 and a molecular weight of 411.61 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
PubChem CID34416851
Molecular FormulaC16H9BrClFN2O3
Molecular Weight411.61 g/mol
Exact Mass409.95
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)c1cc(Cl)ccc1F
InChIInChI=1S/C16H9BrClFN2O3/c17-10-3-1-2-9(6-10)15-20-14(24-21-15)8-23-16(22)12-7-11(18)4-5-13(12)19/h1-7H,8H2
InChIKeyZHNFIHGHOIBMLN-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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate (CID 34416851) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate is O=C(OCc1nc(-c2cccc(Br)c2)no1)c1cc(Cl)ccc1F.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate?
The InChIKey is ZHNFIHGHOIBMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClFN2O3/c17-10-3-1-2-9(6-10)15-20-14(24-21-15)8-23-16(22)12-7-11(18)4-5-13(12)19/h1-7H,8H2.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-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-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 34416851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).