[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate

C20H12ClF2NO5 — CID 126223818

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)cc3F)c2)o1
InChIInChI=1S/C20H12ClF2NO5/c21-15-4-1-11(18-6-3-13(9-25)29-18)7-14(15)20(27)28-10-19(26)24-17-5-2-12(22)8-16(17)23/h1-9H,10H2,(H,24,26)
InChIKeyQUSADSVRNFLAFD-UHFFFAOYSA-N
MW419.77 g/mol
LogP4.49
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate (PubChem CID 126223818) has the molecular formula C20H12ClF2NO5 and a molecular weight of 419.77 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
PubChem CID126223818
Molecular FormulaC20H12ClF2NO5
Molecular Weight419.77 g/mol
Exact Mass419.04
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)cc3F)c2)o1
InChIInChI=1S/C20H12ClF2NO5/c21-15-4-1-11(18-6-3-13(9-25)29-18)7-14(15)20(27)28-10-19(26)24-17-5-2-12(22)8-16(17)23/h1-9H,10H2,(H,24,26)
InChIKeyQUSADSVRNFLAFD-UHFFFAOYSA-N
XLogP4.49
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.77
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126416799
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864568
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533453
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229200
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133651
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 2642596
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126188698
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 2561367
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate (CID 126223818) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate is O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)cc3F)c2)o1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The InChIKey is QUSADSVRNFLAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2NO5/c21-15-4-1-11(18-6-3-13(9-25)29-18)7-14(15)20(27)28-10-19(26)24-17-5-2-12(22)8-16(17)23/h1-9H,10H2,(H,24,26).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate has a molecular weight of 419.77 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 126223818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).