1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane

C7H13Cl2IO2 — CID 114773127

IUPAC1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane
SMILESCOCCOC(CCl)C(I)CCl
InChIInChI=1S/C7H13Cl2IO2/c1-11-2-3-12-7(5-9)6(10)4-8/h6-7H,2-5H2,1H3
InChIKeyZMSPWMATOCNWKT-UHFFFAOYSA-N
MW326.99 g/mol
LogP2.30
Rot. Bonds7

About 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane

1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane (PubChem CID 114773127) has the molecular formula C7H13Cl2IO2 and a molecular weight of 326.99 g/mol. Its IUPAC name is 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane.

Molecular Properties

Compound Name1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane
PubChem CID114773127
Molecular FormulaC7H13Cl2IO2
Molecular Weight326.99 g/mol
Exact Mass325.93
IUPAC Name1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane
SMILESCOCCOC(CCl)C(I)CCl
InChIInChI=1S/C7H13Cl2IO2/c1-11-2-3-12-7(5-9)6(10)4-8/h6-7H,2-5H2,1H3
InChIKeyZMSPWMATOCNWKT-UHFFFAOYSA-N
XLogP2.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.99
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane?
The IUPAC name of 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane (CID 114773127) is 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane.
What is the SMILES notation for 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane?
The canonical SMILES for 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane is COCCOC(CCl)C(I)CCl.
What is the InChIKey of 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane?
The InChIKey is ZMSPWMATOCNWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2IO2/c1-11-2-3-12-7(5-9)6(10)4-8/h6-7H,2-5H2,1H3.
What are the key properties of 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane?
1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane has a molecular weight of 326.99 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-iodo-3-(2-methoxyethoxy)butane is sourced from PubChem (CID 114773127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).