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

C20H14BrN3O2 — CID 19542318

IUPAC2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESBrc1ccc(OCc2cccc(-c3nnc(-c4ccncc4)o3)c2)cc1
InChIInChI=1S/C20H14BrN3O2/c21-17-4-6-18(7-5-17)25-13-14-2-1-3-16(12-14)20-24-23-19(26-20)15-8-10-22-11-9-15/h1-12H,13H2
InChIKeySFVFBHHQVKKNEN-UHFFFAOYSA-N
MW408.26 g/mol
LogP5.14
Rot. Bonds5

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

2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole (PubChem CID 19542318) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole
PubChem CID19542318
Molecular FormulaC20H14BrN3O2
Molecular Weight408.26 g/mol
Exact Mass407.03
IUPAC Name2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole
SMILESBrc1ccc(OCc2cccc(-c3nnc(-c4ccncc4)o3)c2)cc1
InChIInChI=1S/C20H14BrN3O2/c21-17-4-6-18(7-5-17)25-13-14-2-1-3-16(12-14)20-24-23-19(26-20)15-8-10-22-11-9-15/h1-12H,13H2
InChIKeySFVFBHHQVKKNEN-UHFFFAOYSA-N
XLogP5.14
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 19542620
5-[4-(pyridin-3-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 91682556
2-(3-methylphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 872987
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-methyl-1,3,4-oxadiazole
CID 19542609
5-(3-phenylmethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 8778801
2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 19550338
2-[2-(4-bromophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110656038
2-[5-(4-bromophenyl)furan-2-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 29129872
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542623
2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole
CID 19542619

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole (CID 19542318) is 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole is Brc1ccc(OCc2cccc(-c3nnc(-c4ccncc4)o3)c2)cc1.
What is the InChIKey of 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
The InChIKey is SFVFBHHQVKKNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2/c21-17-4-6-18(7-5-17)25-13-14-2-1-3-16(12-14)20-24-23-19(26-20)15-8-10-22-11-9-15/h1-12H,13H2.
What are the key properties of 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole?
2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole has a molecular weight of 408.26 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 19542318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).