diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate

C11H11Cl3O6 — CID 11198768

IUPACdiethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C11H11Cl3O6/c1-3-18-9(16)11(14,10(17)19-4-2)7-5(12)6(13)8(15)20-7/h7H,3-4H2,1-2H3
InChIKeyGVMMIIKJCUTDHG-UHFFFAOYSA-N
MW345.56 g/mol
LogP1.70
Rot. Bonds5

About diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate

diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate (PubChem CID 11198768) has the molecular formula C11H11Cl3O6 and a molecular weight of 345.56 g/mol. Its IUPAC name is diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
PubChem CID11198768
Molecular FormulaC11H11Cl3O6
Molecular Weight345.56 g/mol
Exact Mass343.96
IUPAC Namediethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
SMILESCCOC(=O)C(Cl)(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C11H11Cl3O6/c1-3-18-9(16)11(14,10(17)19-4-2)7-5(12)6(13)8(15)20-7/h7H,3-4H2,1-2H3
InChIKeyGVMMIIKJCUTDHG-UHFFFAOYSA-N
XLogP1.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,5-Dichloro-2-methyl-muconolactone
CID 9543300
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate
CID 11186814
2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
CID 11229853
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11370337
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-hydroxypropanedioate
CID 16215572
Diethyl 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
CID 3538931
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate
CID 11324806
dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11348353
methyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanoate
CID 11436692
methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
CID 11506969
methyl 2-[(2R)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
CID 11528828
methyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoate
CID 11601145

Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The IUPAC name of diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate (CID 11198768) is diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate is CCOC(=O)C(Cl)(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The InChIKey is GVMMIIKJCUTDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O6/c1-3-18-9(16)11(14,10(17)19-4-2)7-5(12)6(13)8(15)20-7/h7H,3-4H2,1-2H3.
What are the key properties of diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate has a molecular weight of 345.56 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate is sourced from PubChem (CID 11198768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).