bis[2-(2-chlorophenoxy)ethyl] oxalate

C18H16Cl2O6 — CID 68775442

IUPACbis[2-(2-chlorophenoxy)ethyl] oxalate
SMILESO=C(OCCOc1ccccc1Cl)C(=O)OCCOc1ccccc1Cl
InChIInChI=1S/C18H16Cl2O6/c19-13-5-1-3-7-15(13)23-9-11-25-17(21)18(22)26-12-10-24-16-8-4-2-6-14(16)20/h1-8H,9-12H2
InChIKeyQTRRHTOIDCZBOH-UHFFFAOYSA-N
MW399.23 g/mol
LogP3.54
Rot. Bonds8

About bis[2-(2-chlorophenoxy)ethyl] oxalate

bis[2-(2-chlorophenoxy)ethyl] oxalate (PubChem CID 68775442) has the molecular formula C18H16Cl2O6 and a molecular weight of 399.23 g/mol. Its IUPAC name is bis[2-(2-chlorophenoxy)ethyl] oxalate.

Molecular Properties

Compound Namebis[2-(2-chlorophenoxy)ethyl] oxalate
PubChem CID68775442
Molecular FormulaC18H16Cl2O6
Molecular Weight399.23 g/mol
Exact Mass398.03
IUPAC Namebis[2-(2-chlorophenoxy)ethyl] oxalate
SMILESO=C(OCCOc1ccccc1Cl)C(=O)OCCOc1ccccc1Cl
InChIInChI=1S/C18H16Cl2O6/c19-13-5-1-3-7-15(13)23-9-11-25-17(21)18(22)26-12-10-24-16-8-4-2-6-14(16)20/h1-8H,9-12H2
InChIKeyQTRRHTOIDCZBOH-UHFFFAOYSA-N
XLogP3.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2-chlorophenoxy)ethyl] oxalate?
The IUPAC name of bis[2-(2-chlorophenoxy)ethyl] oxalate (CID 68775442) is bis[2-(2-chlorophenoxy)ethyl] oxalate.
What is the SMILES notation for bis[2-(2-chlorophenoxy)ethyl] oxalate?
The canonical SMILES for bis[2-(2-chlorophenoxy)ethyl] oxalate is O=C(OCCOc1ccccc1Cl)C(=O)OCCOc1ccccc1Cl.
What is the InChIKey of bis[2-(2-chlorophenoxy)ethyl] oxalate?
The InChIKey is QTRRHTOIDCZBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O6/c19-13-5-1-3-7-15(13)23-9-11-25-17(21)18(22)26-12-10-24-16-8-4-2-6-14(16)20/h1-8H,9-12H2.
What are the key properties of bis[2-(2-chlorophenoxy)ethyl] oxalate?
bis[2-(2-chlorophenoxy)ethyl] oxalate has a molecular weight of 399.23 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-chlorophenoxy)ethyl] oxalate is sourced from PubChem (CID 68775442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).