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

C23H19BrN2O3 — CID 19542623

IUPAC2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(-c3cccc(COc4ccccc4Br)c3)o2)cc1
InChIInChI=1S/C23H19BrN2O3/c1-27-19-11-9-16(10-12-19)14-22-25-26-23(29-22)18-6-4-5-17(13-18)15-28-21-8-3-2-7-20(21)24/h2-13H,14-15H2,1H3
InChIKeyLVUJVAISBKSGCJ-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.68
Rot. Bonds7

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

2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 19542623) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
PubChem CID19542623
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(-c3cccc(COc4ccccc4Br)c3)o2)cc1
InChIInChI=1S/C23H19BrN2O3/c1-27-19-11-9-16(10-12-19)14-22-25-26-23(29-22)18-6-4-5-17(13-18)15-28-21-8-3-2-7-20(21)24/h2-13H,14-15H2,1H3
InChIKeyLVUJVAISBKSGCJ-UHFFFAOYSA-N
XLogP5.68
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-bromophenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655809
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole
CID 19542609
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 19542620
2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19542619
2-[(2-ethoxyphenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 110655871
2-[(2-tert-butylphenoxy)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 110655868
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19550804
2-[(4-methylphenyl)methyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 142315891
2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550338
2-[(2-bromo-4-methylphenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 16583524
2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole
CID 46944561
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 19542172

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole (CID 19542623) is 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole is COc1ccc(Cc2nnc(-c3cccc(COc4ccccc4Br)c3)o2)cc1.
What is the InChIKey of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is LVUJVAISBKSGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-27-19-11-9-16(10-12-19)14-22-25-26-23(29-22)18-6-4-5-17(13-18)15-28-21-8-3-2-7-20(21)24/h2-13H,14-15H2,1H3.
What are the key properties of 2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole?
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 451.32 g/mol, XLogP of 5.68, 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-methoxyphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).