3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole

C19H19BrN2O4Se — CID 118716481

IUPAC3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole
SMILESCCOc1ccc(-c2n[se]nc2-c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C19H19BrN2O4Se/c1-5-26-14-7-6-11(8-13(14)20)17-18(22-27-21-17)12-9-15(23-2)19(25-4)16(10-12)24-3/h6-10H,5H2,1-4H3
InChIKeyQUAONYQMMSKJEM-UHFFFAOYSA-N
MW498.24 g/mol
LogP4.05
Rot. Bonds7

About 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole

3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole (PubChem CID 118716481) has the molecular formula C19H19BrN2O4Se and a molecular weight of 498.24 g/mol. Its IUPAC name is 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole
PubChem CID118716481
Molecular FormulaC19H19BrN2O4Se
Molecular Weight498.24 g/mol
Exact Mass497.97
IUPAC Name3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole
SMILESCCOc1ccc(-c2n[se]nc2-c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C19H19BrN2O4Se/c1-5-26-14-7-6-11(8-13(14)20)17-18(22-27-21-17)12-9-15(23-2)19(25-4)16(10-12)24-3/h6-10H,5H2,1-4H3
InChIKeyQUAONYQMMSKJEM-UHFFFAOYSA-N
XLogP4.05
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.24
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole?
The IUPAC name of 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole (CID 118716481) is 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole.
What is the SMILES notation for 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole?
The canonical SMILES for 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole is CCOc1ccc(-c2n[se]nc2-c2cc(OC)c(OC)c(OC)c2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole?
The InChIKey is QUAONYQMMSKJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4Se/c1-5-26-14-7-6-11(8-13(14)20)17-18(22-27-21-17)12-9-15(23-2)19(25-4)16(10-12)24-3/h6-10H,5H2,1-4H3.
What are the key properties of 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole?
3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole has a molecular weight of 498.24 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole is sourced from PubChem (CID 118716481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).