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

C16H10BrClN2O3 — CID 9014275

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)c1cccc(Cl)c1
InChIInChI=1S/C16H10BrClN2O3/c17-12-5-1-3-10(7-12)15-19-14(23-20-15)9-22-16(21)11-4-2-6-13(18)8-11/h1-8H,9H2
InChIKeyCZWAXYUHJMLZKS-UHFFFAOYSA-N
MW393.62 g/mol
LogP4.51
Rot. Bonds4

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

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate (PubChem CID 9014275) has the molecular formula C16H10BrClN2O3 and a molecular weight of 393.62 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
PubChem CID9014275
Molecular FormulaC16H10BrClN2O3
Molecular Weight393.62 g/mol
Exact Mass391.96
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
SMILESO=C(OCc1nc(-c2cccc(Br)c2)no1)c1cccc(Cl)c1
InChIInChI=1S/C16H10BrClN2O3/c17-12-5-1-3-10(7-12)15-19-14(23-20-15)9-22-16(21)11-4-2-6-13(18)8-11/h1-8H,9H2
InChIKeyCZWAXYUHJMLZKS-UHFFFAOYSA-N
XLogP4.51
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 46856650
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 27876160
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-pyrazol-1-ylbenzoate
CID 8601611
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate
CID 55734481
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate
CID 33106792
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate (CID 9014275) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate is O=C(OCc1nc(-c2cccc(Br)c2)no1)c1cccc(Cl)c1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate?
The InChIKey is CZWAXYUHJMLZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2O3/c17-12-5-1-3-10(7-12)15-19-14(23-20-15)9-22-16(21)11-4-2-6-13(18)8-11/h1-8H,9H2.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate has a molecular weight of 393.62 g/mol, XLogP of 4.51, 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 3-chlorobenzoate is sourced from PubChem (CID 9014275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).