5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C21H14BrFN2O2 — CID 19326225

IUPAC5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(-c3cccc(COc4cccc(Br)c4)c3)n2)cc1
InChIInChI=1S/C21H14BrFN2O2/c22-17-5-2-6-19(12-17)26-13-14-3-1-4-16(11-14)21-24-20(25-27-21)15-7-9-18(23)10-8-15/h1-12H,13H2
InChIKeyVMHNMXJEJGRWGE-UHFFFAOYSA-N
MW425.26 g/mol
LogP5.88
Rot. Bonds5

About 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 19326225) has the molecular formula C21H14BrFN2O2 and a molecular weight of 425.26 g/mol. Its IUPAC name is 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID19326225
Molecular FormulaC21H14BrFN2O2
Molecular Weight425.26 g/mol
Exact Mass424.02
IUPAC Name5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(-c3cccc(COc4cccc(Br)c4)c3)n2)cc1
InChIInChI=1S/C21H14BrFN2O2/c22-17-5-2-6-19(12-17)26-13-14-3-1-4-16(11-14)21-24-20(25-27-21)15-7-9-18(23)10-8-15/h1-12H,13H2
InChIKeyVMHNMXJEJGRWGE-UHFFFAOYSA-N
XLogP5.88
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.26
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46044104
5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42578611
5-(4-chlorophenyl)-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851419
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 6459125
5-(3-phenylmethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 8778801
5-(4-methylphenyl)-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 42851376
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008157
5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 46044035
5-[(3-chlorophenoxy)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 6461755
5-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326357
2-[3-[(3-bromophenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82240383

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 19326225) is 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(-c3cccc(COc4cccc(Br)c4)c3)n2)cc1.
What is the InChIKey of 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is VMHNMXJEJGRWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O2/c22-17-5-2-6-19(12-17)26-13-14-3-1-4-16(11-14)21-24-20(25-27-21)15-7-9-18(23)10-8-15/h1-12H,13H2.
What are the key properties of 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 425.26 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 19326225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).