[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate

C18H14BrFN2O3 — CID 8837591

IUPAC[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
SMILESCCc1ccc(-c2noc(COC(=O)c3ccc(F)cc3Br)n2)cc1
InChIInChI=1S/C18H14BrFN2O3/c1-2-11-3-5-12(6-4-11)17-21-16(25-22-17)10-24-18(23)14-8-7-13(20)9-15(14)19/h3-9H,2,10H2,1H3
InChIKeyBSGQJYKKVBPRIR-UHFFFAOYSA-N
MW405.22 g/mol
LogP4.56
Rot. Bonds5

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

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate (PubChem CID 8837591) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
PubChem CID8837591
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
SMILESCCc1ccc(-c2noc(COC(=O)c3ccc(F)cc3Br)n2)cc1
InChIInChI=1S/C18H14BrFN2O3/c1-2-11-3-5-12(6-4-11)17-21-16(25-22-17)10-24-18(23)14-8-7-13(20)9-15(14)19/h3-9H,2,10H2,1H3
InChIKeyBSGQJYKKVBPRIR-UHFFFAOYSA-N
XLogP4.56
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-2-fluorobenzoate
CID 9388074
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 55393507
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 8520210
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenoxy)acetate
CID 8601377
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 36757641
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-3-methylbenzoate
CID 16611757
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
CID 16611330
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate?
The IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate (CID 8837591) is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate?
The canonical SMILES for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate is CCc1ccc(-c2noc(COC(=O)c3ccc(F)cc3Br)n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate?
The InChIKey is BSGQJYKKVBPRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c1-2-11-3-5-12(6-4-11)17-21-16(25-22-17)10-24-18(23)14-8-7-13(20)9-15(14)19/h3-9H,2,10H2,1H3.
What are the key properties of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate?
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate has a molecular weight of 405.22 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).