diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate

C21H21F3N2O4 — CID 54124440

IUPACdiethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CCF)c1ccc(F)c(-c2ccncc2)c1F)C(=O)OCC
InChIInChI=1S/C21H21F3N2O4/c1-3-29-20(27)15(21(28)30-4-2)13-26(12-9-22)17-6-5-16(23)18(19(17)24)14-7-10-25-11-8-14/h5-8,10-11,13H,3-4,9,12H2,1-2H3
InChIKeyNPYYCECGOFEYFG-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.81
Rot. Bonds9

About diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate

diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate (PubChem CID 54124440) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate
PubChem CID54124440
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namediethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CCF)c1ccc(F)c(-c2ccncc2)c1F)C(=O)OCC
InChIInChI=1S/C21H21F3N2O4/c1-3-29-20(27)15(21(28)30-4-2)13-26(12-9-22)17-6-5-16(23)18(19(17)24)14-7-10-25-11-8-14/h5-8,10-11,13H,3-4,9,12H2,1-2H3
InChIKeyNPYYCECGOFEYFG-UHFFFAOYSA-N
XLogP3.81
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate (CID 54124440) is diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate is CCOC(=O)C(=CN(CCF)c1ccc(F)c(-c2ccncc2)c1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate?
The InChIKey is NPYYCECGOFEYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-3-29-20(27)15(21(28)30-4-2)13-26(12-9-22)17-6-5-16(23)18(19(17)24)14-7-10-25-11-8-14/h5-8,10-11,13H,3-4,9,12H2,1-2H3.
What are the key properties of diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate?
diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate has a molecular weight of 422.40 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2,4-difluoro-N-(2-fluoroethyl)-3-pyridin-4-ylanilino]methylidene]propanedioate is sourced from PubChem (CID 54124440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).