ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate

C9H8Cl2O4 — CID 146010164

IUPACethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)C(Cl)Cl)o1
InChIInChI=1S/C9H8Cl2O4/c1-2-14-9(13)6-4-3-5(15-6)7(12)8(10)11/h3-4,8H,2H2,1H3
InChIKeyVGEMLUCYWHVOGF-UHFFFAOYSA-N
MW251.06 g/mol
LogP2.44
Rot. Bonds4

About ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate

ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate (PubChem CID 146010164) has the molecular formula C9H8Cl2O4 and a molecular weight of 251.06 g/mol. Its IUPAC name is ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
PubChem CID146010164
Molecular FormulaC9H8Cl2O4
Molecular Weight251.06 g/mol
Exact Mass249.98
IUPAC Nameethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)C(Cl)Cl)o1
InChIInChI=1S/C9H8Cl2O4/c1-2-14-9(13)6-4-3-5(15-6)7(12)8(10)11/h3-4,8H,2H2,1H3
InChIKeyVGEMLUCYWHVOGF-UHFFFAOYSA-N
XLogP2.44
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
2,2-dichloro-1-(5-methylfuran-2-yl)ethanone
CID 116827193
ethyl 4-(2,2-dichloroacetyl)benzoate
CID 146010317
5-ethoxycarbonylfuran-2-sulfonate
CID 3837677
zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
CID 57349193
ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
CID 59336416
ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
CID 56971831
ethyl 5-[1-(diethylamino)ethyl]furan-2-carboxylate;iodomethane
CID 126477205
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl 5-triethoxygermylfuran-2-carboxylate
CID 71429750
ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
CID 12992035

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate (CID 146010164) is ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate is CCOC(=O)c1ccc(C(=O)C(Cl)Cl)o1.
What is the InChIKey of ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate?
The InChIKey is VGEMLUCYWHVOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4/c1-2-14-9(13)6-4-3-5(15-6)7(12)8(10)11/h3-4,8H,2H2,1H3.
What are the key properties of ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate?
ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate has a molecular weight of 251.06 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate is sourced from PubChem (CID 146010164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).