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

C18H14BrFN2O5 — CID 55393507

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc(F)cc3Br)n2)c(OC)c1
InChIInChI=1S/C18H14BrFN2O5/c1-24-11-4-6-13(15(8-11)25-2)17-21-16(27-22-17)9-26-18(23)12-5-3-10(20)7-14(12)19/h3-8H,9H2,1-2H3
InChIKeyMNRSCQJGDQNSJX-UHFFFAOYSA-N
MW437.22 g/mol
LogP4.01
Rot. Bonds6

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

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate (PubChem CID 55393507) has the molecular formula C18H14BrFN2O5 and a molecular weight of 437.22 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
PubChem CID55393507
Molecular FormulaC18H14BrFN2O5
Molecular Weight437.22 g/mol
Exact Mass436.01
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc(F)cc3Br)n2)c(OC)c1
InChIInChI=1S/C18H14BrFN2O5/c1-24-11-4-6-13(15(8-11)25-2)17-21-16(27-22-17)9-26-18(23)12-5-3-10(20)7-14(12)19/h3-8H,9H2,1-2H3
InChIKeyMNRSCQJGDQNSJX-UHFFFAOYSA-N
XLogP4.01
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 8837591
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 9477075
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 55391364
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl thiophene-2-carboxylate
CID 9417998
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55391584
[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856715
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzothiophene-2-carboxylate
CID 8835258
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8837627

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate (CID 55393507) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate is COc1ccc(-c2noc(COC(=O)c3ccc(F)cc3Br)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate?
The InChIKey is MNRSCQJGDQNSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O5/c1-24-11-4-6-13(15(8-11)25-2)17-21-16(27-22-17)9-26-18(23)12-5-3-10(20)7-14(12)19/h3-8H,9H2,1-2H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate has a molecular weight of 437.22 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 55393507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).