(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone

C25H30INO3 — CID 559482

IUPAC(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(OCCN(CC)CC)c(I)c1
InChIInChI=1S/C25H30INO3/c1-4-7-11-23-24(19-10-8-9-12-21(19)30-23)25(28)18-13-14-22(20(26)17-18)29-16-15-27(5-2)6-3/h8-10,12-14,17H,4-7,11,15-16H2,1-3H3
InChIKeyDKWLFFXBYKTKRM-UHFFFAOYSA-N
MW519.42 g/mol
LogP6.33
Rot. Bonds11

About (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone (PubChem CID 559482) has the molecular formula C25H30INO3 and a molecular weight of 519.42 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone
PubChem CID559482
Molecular FormulaC25H30INO3
Molecular Weight519.42 g/mol
Exact Mass519.13
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(OCCN(CC)CC)c(I)c1
InChIInChI=1S/C25H30INO3/c1-4-7-11-23-24(19-10-8-9-12-21(19)30-23)25(28)18-13-14-22(20(26)17-18)29-16-15-27(5-2)6-3/h8-10,12-14,17H,4-7,11,15-16H2,1-3H3
InChIKeyDKWLFFXBYKTKRM-UHFFFAOYSA-N
XLogP6.33
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone (CID 559482) is (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCN(CC)CC)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone?
The InChIKey is DKWLFFXBYKTKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30INO3/c1-4-7-11-23-24(19-10-8-9-12-21(19)30-23)25(28)18-13-14-22(20(26)17-18)29-16-15-27(5-2)6-3/h8-10,12-14,17H,4-7,11,15-16H2,1-3H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone has a molecular weight of 519.42 g/mol, XLogP of 6.33, 11 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)-[4-[2-(diethylamino)ethoxy]-3-iodophenyl]methanone is sourced from PubChem (CID 559482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).