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

C18H16BrIN2O4 — CID 22577051

IUPAC1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(OC)c(C2OC(c3ccccc3I)=NN2C(C)=O)cc1Br
InChIInChI=1S/C18H16BrIN2O4/c1-10(23)22-18(12-8-13(19)16(25-3)9-15(12)24-2)26-17(21-22)11-6-4-5-7-14(11)20/h4-9,18H,1-3H3
InChIKeyXNSDMFSFOVBGHI-UHFFFAOYSA-N
MW531.14 g/mol
LogP4.31
Rot. Bonds4

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

1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 22577051) has the molecular formula C18H16BrIN2O4 and a molecular weight of 531.14 g/mol. Its IUPAC name is 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID22577051
Molecular FormulaC18H16BrIN2O4
Molecular Weight531.14 g/mol
Exact Mass529.93
IUPAC Name1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(OC)c(C2OC(c3ccccc3I)=NN2C(C)=O)cc1Br
InChIInChI=1S/C18H16BrIN2O4/c1-10(23)22-18(12-8-13(19)16(25-3)9-15(12)24-2)26-17(21-22)11-6-4-5-7-14(11)20/h4-9,18H,1-3H3
InChIKeyXNSDMFSFOVBGHI-UHFFFAOYSA-N
XLogP4.31
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.14
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 22577051) is 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(OC)c(C2OC(c3ccccc3I)=NN2C(C)=O)cc1Br.
What is the InChIKey of 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is XNSDMFSFOVBGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrIN2O4/c1-10(23)22-18(12-8-13(19)16(25-3)9-15(12)24-2)26-17(21-22)11-6-4-5-7-14(11)20/h4-9,18H,1-3H3.
What are the key properties of 1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 531.14 g/mol, XLogP of 4.31, 4 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-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 22577051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).