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

C25H27I2NO3 — CID 16736626

IUPAC(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCC2)c(I)c1
InChIInChI=1S/C25H27I2NO3/c1-2-3-9-22-23(18-8-4-5-10-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28-11-6-7-12-28/h4-5,8,10,15-16H,2-3,6-7,9,11-14H2,1H3
InChIKeyXPEBKOZMIAAWMV-UHFFFAOYSA-N
MW643.30 g/mol
LogP6.69
Rot. Bonds9

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

(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 16736626) has the molecular formula C25H27I2NO3 and a molecular weight of 643.30 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID16736626
Molecular FormulaC25H27I2NO3
Molecular Weight643.30 g/mol
Exact Mass643.01
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCC2)c(I)c1
InChIInChI=1S/C25H27I2NO3/c1-2-3-9-22-23(18-8-4-5-10-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28-11-6-7-12-28/h4-5,8,10,15-16H,2-3,6-7,9,11-14H2,1H3
InChIKeyXPEBKOZMIAAWMV-UHFFFAOYSA-N
XLogP6.69
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.30
LogP ≤ 56.69
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
(2-Butyl-3-benzofuranyl)(4-(2-hydroxyethoxy)-3,5-diiodophenyl)methanone
CID 13455780
(2-Butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 16736850

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 16736626) is (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCC2)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is XPEBKOZMIAAWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27I2NO3/c1-2-3-9-22-23(18-8-4-5-10-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28-11-6-7-12-28/h4-5,8,10,15-16H,2-3,6-7,9,11-14H2,1H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 643.30 g/mol, XLogP of 6.69, 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-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 16736626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).