[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone

C25H29I2NO4 — CID 12052424

IUPAC[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone
SMILESCCN(CC)CCOc1c(I)cc(C(=O)c2c(CCC(C)O)oc3ccccc23)cc1I
InChIInChI=1S/C25H29I2NO4/c1-4-28(5-2)12-13-31-25-19(26)14-17(15-20(25)27)24(30)23-18-8-6-7-9-21(18)32-22(23)11-10-16(3)29/h6-9,14-16,29H,4-5,10-13H2,1-3H3
InChIKeyIIOUFGJTYMDOPR-UHFFFAOYSA-N
MW661.32 g/mol
LogP5.91
Rot. Bonds11

About [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone

[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone (PubChem CID 12052424) has the molecular formula C25H29I2NO4 and a molecular weight of 661.32 g/mol. Its IUPAC name is [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone
PubChem CID12052424
Molecular FormulaC25H29I2NO4
Molecular Weight661.32 g/mol
Exact Mass661.02
IUPAC Name[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone
SMILESCCN(CC)CCOc1c(I)cc(C(=O)c2c(CCC(C)O)oc3ccccc23)cc1I
InChIInChI=1S/C25H29I2NO4/c1-4-28(5-2)12-13-31-25-19(26)14-17(15-20(25)27)24(30)23-18-8-6-7-9-21(18)32-22(23)11-10-16(3)29/h6-9,14-16,29H,4-5,10-13H2,1-3H3
InChIKeyIIOUFGJTYMDOPR-UHFFFAOYSA-N
XLogP5.91
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.32
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
Desethylamiodarone
CID 104774
(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone
CID 74769
Di-N-desethylamiodarone
CID 125134
Budiodarone
CID 9833332
(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
Etabenzarone
CID 27444

Frequently Asked Questions

What is the IUPAC name of [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone (CID 12052424) is [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone is CCN(CC)CCOc1c(I)cc(C(=O)c2c(CCC(C)O)oc3ccccc23)cc1I.
What is the InChIKey of [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone?
The InChIKey is IIOUFGJTYMDOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29I2NO4/c1-4-28(5-2)12-13-31-25-19(26)14-17(15-20(25)27)24(30)23-18-8-6-7-9-21(18)32-22(23)11-10-16(3)29/h6-9,14-16,29H,4-5,10-13H2,1-3H3.
What are the key properties of [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone?
[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone has a molecular weight of 661.32 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-[2-(3-hydroxybutyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 12052424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).