CAS 1951-26-4 | 2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran | CAS Number 1951-26-4

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1951-26-4 | 2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran

CAS No: 1951-26-4 Catalog No: AG007RDO MDL No:MFCD02675787

Product Description

Catalog Number:

AG007RDO

Chemical Name:

2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran

CAS Number:

1951-26-4

Molecular Formula:

C19H16I2O3

Molecular Weight:

546.1375

MDL Number:

MFCD02675787

IUPAC Name:

(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3,5-diiodophenyl)methanone

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

InChI Key:

PNFMEGSMKIHDFZ-UHFFFAOYSA-N

SMILES:

CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)O)cccc2

EC Number:

217-773-7

UNII:

D8YC83C05N

NSC Number:

85437

Properties

Complexity:

432

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

545.919g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

546.143g/mol

Monoisotopic Mass:

545.919g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

50.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

6.5

Literature

Title	Journal
Identification of amiodarone metabolites in human bile by ultraperformance liquid chromatography/quadrupole time-of-flight mass spectrometry.	Drug metabolism and disposition: the biological fate of chemicals 20110601
Hepatocellular toxicity and pharmacological effect of amiodarone and amiodarone derivatives.	The Journal of pharmacology and experimental therapeutics 20061201