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

C22H15BrN2O4 — CID 19542619

IUPAC2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole
SMILESBrc1ccccc1OCc1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C22H15BrN2O4/c23-17-6-1-2-7-18(17)26-12-14-4-3-5-15(10-14)21-24-25-22(29-21)16-8-9-19-20(11-16)28-13-27-19/h1-11H,12-13H2
InChIKeyFTINBPAVFNYTHY-UHFFFAOYSA-N
MW451.28 g/mol
LogP5.47
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 19542619) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole
PubChem CID19542619
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole
SMILESBrc1ccccc1OCc1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C22H15BrN2O4/c23-17-6-1-2-7-18(17)26-12-14-4-3-5-15(10-14)21-24-25-22(29-21)16-8-9-19-20(11-16)28-13-27-19/h1-11H,12-13H2
InChIKeyFTINBPAVFNYTHY-UHFFFAOYSA-N
XLogP5.47
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542623
2-(1,3-benzodioxol-5-yl)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazole
CID 19552640
2-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
CID 903866
2-[(2-bromophenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655809
2-(1,3-benzodioxol-5-yl)-5-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1,3,4-oxadiazole
CID 19552527
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
CID 2572662
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
2-[3-[(4-bromophenoxy)methyl]phenyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 19542318
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole (CID 19542619) is 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole is Brc1ccccc1OCc1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is FTINBPAVFNYTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O4/c23-17-6-1-2-7-18(17)26-12-14-4-3-5-15(10-14)21-24-25-22(29-21)16-8-9-19-20(11-16)28-13-27-19/h1-11H,12-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 451.28 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[3-[(2-bromophenoxy)methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).