1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane

C9H17Cl2IO2 — CID 103490031

IUPAC1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane
SMILESCCOCC(C)OC(CCl)C(I)CCl
InChIInChI=1S/C9H17Cl2IO2/c1-3-13-6-7(2)14-9(5-11)8(12)4-10/h7-9H,3-6H2,1-2H3
InChIKeyGYORZVOPPGGZOR-UHFFFAOYSA-N
MW355.04 g/mol
LogP3.08
Rot. Bonds8

About 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane

1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane (PubChem CID 103490031) has the molecular formula C9H17Cl2IO2 and a molecular weight of 355.04 g/mol. Its IUPAC name is 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane.

Molecular Properties

Compound Name1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane
PubChem CID103490031
Molecular FormulaC9H17Cl2IO2
Molecular Weight355.04 g/mol
Exact Mass353.97
IUPAC Name1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane
SMILESCCOCC(C)OC(CCl)C(I)CCl
InChIInChI=1S/C9H17Cl2IO2/c1-3-13-6-7(2)14-9(5-11)8(12)4-10/h7-9H,3-6H2,1-2H3
InChIKeyGYORZVOPPGGZOR-UHFFFAOYSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.04
LogP ≤ 53.08
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'}

Analyze 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane 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 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane?
The IUPAC name of 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane (CID 103490031) is 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane.
What is the SMILES notation for 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane?
The canonical SMILES for 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane is CCOCC(C)OC(CCl)C(I)CCl.
What is the InChIKey of 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane?
The InChIKey is GYORZVOPPGGZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2IO2/c1-3-13-6-7(2)14-9(5-11)8(12)4-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane?
1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane has a molecular weight of 355.04 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-(1-ethoxypropan-2-yloxy)-3-iodobutane is sourced from PubChem (CID 103490031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).