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

C₁₉H₁₆I₂O₃CAS 1951-26-4546.14 g/mol

Open in Covalent MOL file

Aryl halide Ketone Phenol

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 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed10% of notifiers
H315 Causes skin irritation10% of notifiers
H319 Causes serious eye irritation10% of notifiers
H335 May cause respiratory irritation10% of notifiers

Aggregated from 10 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

8 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
(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone

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

Similar compounds

2-Butyl-3-(4-hydroxybenzoyl)benzofuran52490-15-069 % similar Amiodarone1951-25-366 % similar Amiodarone hydrochloride19774-82-463 % similar Benzbromarone3562-84-356 % similar Benzarone1477-19-650 % similar (2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone141645-16-149 % similar Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)500791-70-841 % similar (2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone141645-23-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook