1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone

C18H17BrN2O4 — CID 22577233

IUPAC1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(OCC2OC(c3ccc(Br)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H17BrN2O4/c1-12(22)21-17(11-24-16-9-7-15(23-2)8-10-16)25-18(20-21)13-3-5-14(19)6-4-13/h3-10,17H,11H2,1-2H3
InChIKeyYKFFQNWPKKKSNB-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.40
Rot. Bonds5

About 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22577233) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22577233
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(OCC2OC(c3ccc(Br)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H17BrN2O4/c1-12(22)21-17(11-24-16-9-7-15(23-2)8-10-16)25-18(20-21)13-3-5-14(19)6-4-13/h3-10,17H,11H2,1-2H3
InChIKeyYKFFQNWPKKKSNB-UHFFFAOYSA-N
XLogP3.40
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 22577233) is 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(OCC2OC(c3ccc(Br)cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is YKFFQNWPKKKSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-12(22)21-17(11-24-16-9-7-15(23-2)8-10-16)25-18(20-21)13-3-5-14(19)6-4-13/h3-10,17H,11H2,1-2H3.
What are the key properties of 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 405.25 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22577233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).