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

C11H12Cl2O6 — CID 11370337

IUPACdiethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C11H12Cl2O6/c1-3-17-9(14)5(10(15)18-4-2)8-6(12)7(13)11(16)19-8/h5,8H,3-4H2,1-2H3
InChIKeyFLLAGVPRNUGABW-UHFFFAOYSA-N
MW311.12 g/mol
LogP1.34
Rot. Bonds5

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

diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate (PubChem CID 11370337) has the molecular formula C11H12Cl2O6 and a molecular weight of 311.12 g/mol. Its IUPAC name is diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
PubChem CID11370337
Molecular FormulaC11H12Cl2O6
Molecular Weight311.12 g/mol
Exact Mass310.00
IUPAC Namediethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C11H12Cl2O6/c1-3-17-9(14)5(10(15)18-4-2)8-6(12)7(13)11(16)19-8/h5,8H,3-4H2,1-2H3
InChIKeyFLLAGVPRNUGABW-UHFFFAOYSA-N
XLogP1.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11198768
2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
CID 11229853
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
methyl 2-chloro-2-(4-chloro-3-methyl-5-oxo-2H-furan-2-yl)acetate
CID 101988045

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate (CID 11370337) is diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The InChIKey is FLLAGVPRNUGABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O6/c1-3-17-9(14)5(10(15)18-4-2)8-6(12)7(13)11(16)19-8/h5,8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate has a molecular weight of 311.12 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate is sourced from PubChem (CID 11370337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).