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

C18H17BrN2O4 — CID 22577162

IUPAC1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(OC)c(C2=NN(C(C)=O)C(c3ccccc3)O2)cc1Br
InChIInChI=1S/C18H17BrN2O4/c1-11(22)21-18(12-7-5-4-6-8-12)25-17(20-21)13-9-14(19)16(24-3)10-15(13)23-2/h4-10,18H,1-3H3
InChIKeyZIQXZAJCBMCYPW-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.71
Rot. Bonds4

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

1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22577162) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22577162
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(OC)c(C2=NN(C(C)=O)C(c3ccccc3)O2)cc1Br
InChIInChI=1S/C18H17BrN2O4/c1-11(22)21-18(12-7-5-4-6-8-12)25-17(20-21)13-9-14(19)16(24-3)10-15(13)23-2/h4-10,18H,1-3H3
InChIKeyZIQXZAJCBMCYPW-UHFFFAOYSA-N
XLogP3.71
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 22577162) is 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(OC)c(C2=NN(C(C)=O)C(c3ccccc3)O2)cc1Br.
What is the InChIKey of 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is ZIQXZAJCBMCYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11(22)21-18(12-7-5-4-6-8-12)25-17(20-21)13-9-14(19)16(24-3)10-15(13)23-2/h4-10,18H,1-3H3.
What are the key properties of 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 405.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2,4-dimethoxyphenyl)-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22577162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).