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

C22H15BrF2N2O3 — CID 19542620

IUPAC2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(-c3cccc(COc4ccccc4Br)c3)o2)cc1
InChIInChI=1S/C22H15BrF2N2O3/c23-18-6-1-2-7-19(18)28-13-14-4-3-5-16(12-14)21-27-26-20(30-21)15-8-10-17(11-9-15)29-22(24)25/h1-12,22H,13H2
InChIKeyBPPQZBIIEJVUAD-UHFFFAOYSA-N
MW473.27 g/mol
LogP6.35
Rot. Bonds7

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

2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 19542620) has the molecular formula C22H15BrF2N2O3 and a molecular weight of 473.27 g/mol. Its IUPAC name is 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID19542620
Molecular FormulaC22H15BrF2N2O3
Molecular Weight473.27 g/mol
Exact Mass472.02
IUPAC Name2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(-c3cccc(COc4ccccc4Br)c3)o2)cc1
InChIInChI=1S/C22H15BrF2N2O3/c23-18-6-1-2-7-19(18)28-13-14-4-3-5-16(12-14)21-27-26-20(30-21)15-8-10-17(11-9-15)29-22(24)25/h1-12,22H,13H2
InChIKeyBPPQZBIIEJVUAD-UHFFFAOYSA-N
XLogP6.35
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole
CID 19542609
2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19542619
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542623
2-[4-(difluoromethoxy)phenyl]-5-[4-[(3-methoxyphenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19542184
2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 19542318
2-[4-(difluoromethoxy)phenyl]-5-[4-[(4-methoxyphenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19550341
2-[(2-bromophenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655809
2-[5-[(2-bromophenoxy)methyl]furan-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19542296
2-[3-(difluoromethoxy)phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 19582896
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041
2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 55631559
5-[(2-bromophenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]furan-2-carboxamide
CID 19450342

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (CID 19542620) is 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is FC(F)Oc1ccc(-c2nnc(-c3cccc(COc4ccccc4Br)c3)o2)cc1.
What is the InChIKey of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is BPPQZBIIEJVUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF2N2O3/c23-18-6-1-2-7-19(18)28-13-14-4-3-5-16(12-14)21-27-26-20(30-21)15-8-10-17(11-9-15)29-22(24)25/h1-12,22H,13H2.
What are the key properties of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 473.27 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).