(2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone

C21H20I2O4 — CID 13455780

IUPAC(2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCO)c(I)c1
InChIInChI=1S/C21H20I2O4/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24/h4-6,8,11-12,24H,2-3,7,9-10H2,1H3
InChIKeyFHWJUIZOKDUAQQ-UHFFFAOYSA-N
MW590.20 g/mol
LogP5.59
Rot. Bonds8

About (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone (PubChem CID 13455780) has the molecular formula C21H20I2O4 and a molecular weight of 590.20 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone
PubChem CID13455780
Molecular FormulaC21H20I2O4
Molecular Weight590.20 g/mol
Exact Mass589.95
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCO)c(I)c1
InChIInChI=1S/C21H20I2O4/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24/h4-6,8,11-12,24H,2-3,7,9-10H2,1H3
InChIKeyFHWJUIZOKDUAQQ-UHFFFAOYSA-N
XLogP5.59
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.20
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Amiodarone
CID 2157
Benziodarone
CID 6237
Amiodarone Hydrochloride
CID 441325
Benzarone
CID 255968
Desethylamiodarone
CID 104774
(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone
CID 74769
(2-Butylbenzofuran-3-yl) (4-hydroxyphenyl) ketone
CID 96670
Di-N-desethylamiodarone
CID 125134
(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3-iodophenyl)methanone
CID 559482
Deiodoamiodarone
CID 559497
(2-Butylbenzofuran-3-yl)(4-hydroxy-3-iodophenyl)methanone
CID 13455774
(2-Butyl-3-benzofuranyl)(4-(2-(ethylamino)ethoxy)-3-iodophenyl)methanone
CID 13455777

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone (CID 13455780) is (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCO)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone?
The InChIKey is FHWJUIZOKDUAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20I2O4/c1-2-3-7-18-19(14-6-4-5-8-17(14)27-18)20(25)13-11-15(22)21(16(23)12-13)26-10-9-24/h4-6,8,11-12,24H,2-3,7,9-10H2,1H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone has a molecular weight of 590.20 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[4-(2-hydroxyethoxy)-3,5-diiodophenyl]methanone is sourced from PubChem (CID 13455780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).