[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate

C15H12Cl3NO4 — CID 8861610

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(C)o1
InChIInChI=1S/C15H12Cl3NO4/c1-7-3-9(8(2)23-7)15(21)22-6-14(20)19-13-5-11(17)10(16)4-12(13)18/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyXRONYQHUSMIIPA-UHFFFAOYSA-N
MW376.62 g/mol
LogP4.65
Rot. Bonds4

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 8861610) has the molecular formula C15H12Cl3NO4 and a molecular weight of 376.62 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID8861610
Molecular FormulaC15H12Cl3NO4
Molecular Weight376.62 g/mol
Exact Mass374.98
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(C)o1
InChIInChI=1S/C15H12Cl3NO4/c1-7-3-9(8(2)23-7)15(21)22-6-14(20)19-13-5-11(17)10(16)4-12(13)18/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyXRONYQHUSMIIPA-UHFFFAOYSA-N
XLogP4.65
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2435715
[2-(3,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584847
[2-(2,6-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2361469
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419100
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419173
[2-(2-carbamoylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7844551
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2351220
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 4148887
diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2584527
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2367525
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584358

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate (CID 8861610) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(C)o1.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is XRONYQHUSMIIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3NO4/c1-7-3-9(8(2)23-7)15(21)22-6-14(20)19-13-5-11(17)10(16)4-12(13)18/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 376.62 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 8861610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).