ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate

C8H7Cl3O5 — CID 134105193

IUPACethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)OC1C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3O5/c1-2-15-6(13)3-4(12)7(14)16-5(3)8(9,10)11/h5,12H,2H2,1H3
InChIKeyXFAKSWPKDFNXKX-UHFFFAOYSA-N
MW289.50 g/mol
LogP1.66
Rot. Bonds2

About ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate

ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate (PubChem CID 134105193) has the molecular formula C8H7Cl3O5 and a molecular weight of 289.50 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate
PubChem CID134105193
Molecular FormulaC8H7Cl3O5
Molecular Weight289.50 g/mol
Exact Mass287.94
IUPAC Nameethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)OC1C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3O5/c1-2-15-6(13)3-4(12)7(14)16-5(3)8(9,10)11/h5,12H,2H2,1H3
InChIKeyXFAKSWPKDFNXKX-UHFFFAOYSA-N
XLogP1.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.50
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate (CID 134105193) is ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate is CCOC(=O)C1=C(O)C(=O)OC1C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate?
The InChIKey is XFAKSWPKDFNXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O5/c1-2-15-6(13)3-4(12)7(14)16-5(3)8(9,10)11/h5,12H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate?
ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate has a molecular weight of 289.50 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-oxo-2-(trichloromethyl)-2H-furan-3-carboxylate is sourced from PubChem (CID 134105193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).