(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone

C26H29I2NO3 — CID 16736850

IUPAC(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCCC2)c(I)c1
InChIInChI=1S/C26H29I2NO3/c1-2-3-10-23-24(19-9-5-6-11-22(19)32-23)25(30)18-16-20(27)26(21(28)17-18)31-15-14-29-12-7-4-8-13-29/h5-6,9,11,16-17H,2-4,7-8,10,12-15H2,1H3
InChIKeyAVIFWXJVNKTRIC-UHFFFAOYSA-N
MW657.33 g/mol
LogP7.08
Rot. Bonds9

About (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 16736850) has the molecular formula C26H29I2NO3 and a molecular weight of 657.33 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID16736850
Molecular FormulaC26H29I2NO3
Molecular Weight657.33 g/mol
Exact Mass657.02
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCCC2)c(I)c1
InChIInChI=1S/C26H29I2NO3/c1-2-3-10-23-24(19-9-5-6-11-22(19)32-23)25(30)18-16-20(27)26(21(28)17-18)31-15-14-29-12-7-4-8-13-29/h5-6,9,11,16-17H,2-4,7-8,10,12-15H2,1H3
InChIKeyAVIFWXJVNKTRIC-UHFFFAOYSA-N
XLogP7.08
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.33
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Amiodarone
CID 2157
Amiodarone Hydrochloride
CID 441325
Desethylamiodarone
CID 104774
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-Butyl-3-benzofuranyl)(4-(2-(ethylamino)ethoxy)-3-iodophenyl)methanone
CID 13455777
Etabenzarone
CID 27444
(4-(2-(Diethylamino)ethoxy)-3,5-diiodophenyl)(2-(3-hydroxybutyl)-3-benzofuranyl)methanone
CID 12052424
1-(2-Ethyl-benzofuran-3-yl)-3-piperidin-1-yl-propan-1-one
CID 6603145
(2-Butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 16736626

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 16736850) is (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCCC2)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is AVIFWXJVNKTRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29I2NO3/c1-2-3-10-23-24(19-9-5-6-11-22(19)32-23)25(30)18-16-20(27)26(21(28)17-18)31-15-14-29-12-7-4-8-13-29/h5-6,9,11,16-17H,2-4,7-8,10,12-15H2,1H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 657.33 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 16736850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).