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

C17H15BrN2O4 — CID 53004066

IUPAC1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2OC(c3ccc(Br)cc3)=NN2C(C)=O)cc1O
InChIInChI=1S/C17H15BrN2O4/c1-10(21)20-17(12-5-8-15(23-2)14(22)9-12)24-16(19-20)11-3-6-13(18)7-4-11/h3-9,17,22H,1-2H3
InChIKeyAESKIWSNBUVMOV-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.40
Rot. Bonds3

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

1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 53004066) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID53004066
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(C2OC(c3ccc(Br)cc3)=NN2C(C)=O)cc1O
InChIInChI=1S/C17H15BrN2O4/c1-10(21)20-17(12-5-8-15(23-2)14(22)9-12)24-16(19-20)11-3-6-13(18)7-4-11/h3-9,17,22H,1-2H3
InChIKeyAESKIWSNBUVMOV-UHFFFAOYSA-N
XLogP3.40
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 53004066) is 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(C2OC(c3ccc(Br)cc3)=NN2C(C)=O)cc1O.
What is the InChIKey of 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is AESKIWSNBUVMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-10(21)20-17(12-5-8-15(23-2)14(22)9-12)24-16(19-20)11-3-6-13(18)7-4-11/h3-9,17,22H,1-2H3.
What are the key properties of 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 391.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 53004066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).