[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate

C17H12BrFN2O3 — CID 9473807

IUPAC[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)ccc1Br)c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H12BrFN2O3/c1-10(23-17(22)13-9-12(19)7-8-14(13)18)16-20-15(21-24-16)11-5-3-2-4-6-11/h2-10H,1H3/t10-/m1/s1
InChIKeyGMTSUBUVCXJHJZ-SNVBAGLBSA-N
MW391.20 g/mol
LogP4.56
Rot. Bonds4

About [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate

[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate (PubChem CID 9473807) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate
PubChem CID9473807
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate
SMILESC[C@@H](OC(=O)c1cc(F)ccc1Br)c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H12BrFN2O3/c1-10(23-17(22)13-9-12(19)7-8-14(13)18)16-20-15(21-24-16)11-5-3-2-4-6-11/h2-10H,1H3/t10-/m1/s1
InChIKeyGMTSUBUVCXJHJZ-SNVBAGLBSA-N
XLogP4.56
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl 2-bromo-5-fluorobenzoate
CID 55557824
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate
CID 9380473
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] thiophene-3-carboxylate
CID 9380865
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(difluoromethoxy)benzoate
CID 46544369
[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl] acetate
CID 44605912
5-fluoro-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-phenylbenzamide
CID 95141288
[(1R)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2-hydroxy-5-methylbenzoate
CID 52562250
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9478487
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475068
[(1S)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2,6-dimethoxybenzoate
CID 52562351

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate (CID 9473807) is [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate is C[C@@H](OC(=O)c1cc(F)ccc1Br)c1nc(-c2ccccc2)no1.
What is the InChIKey of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is GMTSUBUVCXJHJZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c1-10(23-17(22)13-9-12(19)7-8-14(13)18)16-20-15(21-24-16)11-5-3-2-4-6-11/h2-10H,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate?
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 391.20 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 9473807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).