1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C24H21BrN2O4 — CID 22576883

IUPAC1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(OC)c(C2OC(c3ccc(-c4ccccc4)cc3)=NN2C(C)=O)cc1Br
InChIInChI=1S/C24H21BrN2O4/c1-15(28)27-24(19-13-20(25)22(30-3)14-21(19)29-2)31-23(26-27)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,24H,1-3H3
InChIKeyOJHKFBSOGPDKPM-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.37
Rot. Bonds5

About 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22576883) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22576883
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(OC)c(C2OC(c3ccc(-c4ccccc4)cc3)=NN2C(C)=O)cc1Br
InChIInChI=1S/C24H21BrN2O4/c1-15(28)27-24(19-13-20(25)22(30-3)14-21(19)29-2)31-23(26-27)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,24H,1-3H3
InChIKeyOJHKFBSOGPDKPM-UHFFFAOYSA-N
XLogP5.37
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 22576883) is 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(OC)c(C2OC(c3ccc(-c4ccccc4)cc3)=NN2C(C)=O)cc1Br.
What is the InChIKey of 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is OJHKFBSOGPDKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-15(28)27-24(19-13-20(25)22(30-3)14-21(19)29-2)31-23(26-27)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,24H,1-3H3.
What are the key properties of 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 481.35 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22576883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).