5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C19H16BrN3O3 — CID 67290606

IUPAC5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCOc1c(Br)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C19H16BrN3O3/c1-11(2)25-16-8-7-12(9-13(16)10-21)19-22-18(23-26-19)14-5-4-6-15(20)17(14)24-3/h4-9,11H,1-3H3
InChIKeyQGWJDYGITVKSTA-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.83
Rot. Bonds5

About 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 67290606) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID67290606
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCOc1c(Br)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C19H16BrN3O3/c1-11(2)25-16-8-7-12(9-13(16)10-21)19-22-18(23-26-19)14-5-4-6-15(20)17(14)24-3/h4-9,11H,1-3H3
InChIKeyQGWJDYGITVKSTA-UHFFFAOYSA-N
XLogP4.83
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(1H-indazol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 53247368
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662
2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium
CID 142470726
5-[3-[(1R)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 172770735
5-[3-[(1S)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 159699341
S-cyclopropylthiohydroxylamine;5-[3-(2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841052
sodium 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 66677146

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 67290606) is 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is COc1c(Br)cccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is QGWJDYGITVKSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-11(2)25-16-8-7-12(9-13(16)10-21)19-22-18(23-26-19)14-5-4-6-15(20)17(14)24-3/h4-9,11H,1-3H3.
What are the key properties of 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 414.26 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 67290606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).