3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one

C13H15IO2 — CID 14862608

IUPAC3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one
SMILESCCC1(CCCI)OC(=O)c2ccccc21
InChIInChI=1S/C13H15IO2/c1-2-13(8-5-9-14)11-7-4-3-6-10(11)12(15)16-13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyIVNVHUBDISERAW-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.68
Rot. Bonds4

About 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one

3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one (PubChem CID 14862608) has the molecular formula C13H15IO2 and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one
PubChem CID14862608
Molecular FormulaC13H15IO2
Molecular Weight330.17 g/mol
Exact Mass330.01
IUPAC Name3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one
SMILESCCC1(CCCI)OC(=O)c2ccccc21
InChIInChI=1S/C13H15IO2/c1-2-13(8-5-9-14)11-7-4-3-6-10(11)12(15)16-13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyIVNVHUBDISERAW-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one?
The IUPAC name of 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one (CID 14862608) is 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one?
The canonical SMILES for 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one is CCC1(CCCI)OC(=O)c2ccccc21.
What is the InChIKey of 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one?
The InChIKey is IVNVHUBDISERAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO2/c1-2-13(8-5-9-14)11-7-4-3-6-10(11)12(15)16-13/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one?
3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one has a molecular weight of 330.17 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one is sourced from PubChem (CID 14862608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).