2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid

C20H18I2O4 — CID 70021914

IUPAC2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid
SMILESCCCCc1oc2ccccc2c1-c1cc(I)c(OCC(=O)O)c(I)c1
InChIInChI=1S/C20H18I2O4/c1-2-3-7-17-19(13-6-4-5-8-16(13)26-17)12-9-14(21)20(15(22)10-12)25-11-18(23)24/h4-6,8-10H,2-3,7,11H2,1H3,(H,23,24)
InChIKeyRGBYLQVCBZJJPE-UHFFFAOYSA-N
MW576.17 g/mol
LogP6.11
Rot. Bonds7

About 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid

2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid (PubChem CID 70021914) has the molecular formula C20H18I2O4 and a molecular weight of 576.17 g/mol. Its IUPAC name is 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid
PubChem CID70021914
Molecular FormulaC20H18I2O4
Molecular Weight576.17 g/mol
Exact Mass575.93
IUPAC Name2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid
SMILESCCCCc1oc2ccccc2c1-c1cc(I)c(OCC(=O)O)c(I)c1
InChIInChI=1S/C20H18I2O4/c1-2-3-7-17-19(13-6-4-5-8-16(13)26-17)12-9-14(21)20(15(22)10-12)25-11-18(23)24/h4-6,8-10H,2-3,7,11H2,1H3,(H,23,24)
InChIKeyRGBYLQVCBZJJPE-UHFFFAOYSA-N
XLogP6.11
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.17
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid?
The IUPAC name of 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid (CID 70021914) is 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid?
The canonical SMILES for 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid is CCCCc1oc2ccccc2c1-c1cc(I)c(OCC(=O)O)c(I)c1.
What is the InChIKey of 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid?
The InChIKey is RGBYLQVCBZJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18I2O4/c1-2-3-7-17-19(13-6-4-5-8-16(13)26-17)12-9-14(21)20(15(22)10-12)25-11-18(23)24/h4-6,8-10H,2-3,7,11H2,1H3,(H,23,24).
What are the key properties of 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid?
2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid has a molecular weight of 576.17 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 70021914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).