3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole

C16H14BrN3O3 — CID 667087

IUPAC3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
SMILESCCOc1cc(-c2noc(-c3ccncc3)n2)cc(Br)c1OC
InChIInChI=1S/C16H14BrN3O3/c1-3-22-13-9-11(8-12(17)14(13)21-2)15-19-16(23-20-15)10-4-6-18-7-5-10/h4-9H,3H2,1-2H3
InChIKeyAVYKLTWPGDYUHA-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.97
Rot. Bonds5

About 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole

3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 667087) has the molecular formula C16H14BrN3O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID667087
Molecular FormulaC16H14BrN3O3
Molecular Weight376.21 g/mol
Exact Mass375.02
IUPAC Name3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
SMILESCCOc1cc(-c2noc(-c3ccncc3)n2)cc(Br)c1OC
InChIInChI=1S/C16H14BrN3O3/c1-3-22-13-9-11(8-12(17)14(13)21-2)15-19-16(23-20-15)10-4-6-18-7-5-10/h4-9H,3H2,1-2H3
InChIKeyAVYKLTWPGDYUHA-UHFFFAOYSA-N
XLogP3.97
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
5-(2-bromophenyl)-3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazole
CID 2979292
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 2985031
5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 167840991
2-methoxy-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63744294
3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
CID 1295817
5-(3-ethoxy-2-pyridinyl)-3-(2-methoxy-4-pyridinyl)-1,2,4-oxadiazole
CID 75483087
1-(2-chloro-4-ethoxy-5-methoxyphenyl)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 46989678
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
3-(2-ethoxy-7-methylquinolin-3-yl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 3586075
5-(4,5-dimethoxy-2-methylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 71142014
4-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43627281

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole (CID 667087) is 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole is CCOc1cc(-c2noc(-c3ccncc3)n2)cc(Br)c1OC.
What is the InChIKey of 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is AVYKLTWPGDYUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3/c1-3-22-13-9-11(8-12(17)14(13)21-2)15-19-16(23-20-15)10-4-6-18-7-5-10/h4-9H,3H2,1-2H3.
What are the key properties of 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole?
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 376.21 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 667087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).