chempirical

(2-Butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)methanone

C19H16I2O3CAS 1951-26-4546.14 g/mol

Open in Covalent MOL file
OOIHOI
Aryl halideKetonePhenol

Properties

Molecular formula
C19H16I2O3
Molar mass
546.14 g/mol
Exact mass
545.9189 Da
Melting point
146.4–146.9 °C
logP
5.92Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Identifiers

CAS number
1951-26-4
SMILES
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey
PNFMEGSMKIHDFZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Methanone, (2-butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)-
  • Ketone, 2-butyl-3-benzofuranyl 4-hydroxy-3,5-diiodophenyl
  • S 1086
  • L 3373
  • NSC 85437
  • (2-Butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone
  • 2-Butyl-3-(3,5-diiodo-4-hydroxybenzoyl)benzofuran

Work with (2-Butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)methanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

PubChem CAS Common Chemistry NIST WebBook