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

C21H22F2N2O4 — CID 14419438

IUPACdiethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CC)c1ccc(F)c(-c2ccccn2)c1F)C(=O)OCC
InChIInChI=1S/C21H22F2N2O4/c1-4-25(13-14(20(26)28-5-2)21(27)29-6-3)17-11-10-15(22)18(19(17)23)16-9-7-8-12-24-16/h7-13H,4-6H2,1-3H3
InChIKeyZWXQDRWLIFARGL-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.86
Rot. Bonds8

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

diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate (PubChem CID 14419438) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate
PubChem CID14419438
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Namediethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CN(CC)c1ccc(F)c(-c2ccccn2)c1F)C(=O)OCC
InChIInChI=1S/C21H22F2N2O4/c1-4-25(13-14(20(26)28-5-2)21(27)29-6-3)17-11-10-15(22)18(19(17)23)16-9-7-8-12-24-16/h7-13H,4-6H2,1-3H3
InChIKeyZWXQDRWLIFARGL-UHFFFAOYSA-N
XLogP3.86
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.86
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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Related Compounds

2,2-Dimethyl-5-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 2741732
ethyl (Z)-3-[1-tert-butyl-5-(pyridin-3-ylmethyl)pyrrol-3-yl]-2-methylprop-2-enoate
CID 44382472
Diethyl (((3-(2,6-dimethyl-4-pyridinyl)-4-fluorophenyl)amino)methylene)propanedioate
CID 128574
Diethyl (((3-(2,6-dimethyl-4-pyridyl)phenyl)amino)methylene)malonate
CID 3016151
Diethyl 2-[[2-(2-pyridin-2-ylethylamino)-5-(trifluoromethyl)anilino]methylidene]propanedioate
CID 2797064
ethyl (Z)-2-methyl-3-[1-phenyl-5-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate
CID 44382471
ethyl (Z)-3-[1-ethyl-5-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-methylprop-2-enoate
CID 44382511
ethyl (Z)-2-methyl-3-[1-methyl-5-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate
CID 44383530
ethyl (Z)-2-methyl-3-[1-propan-2-yl-5-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate
CID 44383531
ethyl (Z)-3-[1-(2,2-dimethylpropyl)-5-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-methylprop-2-enoate
CID 44383532
Diethyl (((3-(4-pyridyl)phenyl)amino)methylene)malonate
CID 3016146
(Z)-but-2-enedioate;N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CID 20057136

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate (CID 14419438) is diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate is CCOC(=O)C(=CN(CC)c1ccc(F)c(-c2ccccn2)c1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate?
The InChIKey is ZWXQDRWLIFARGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-4-25(13-14(20(26)28-5-2)21(27)29-6-3)17-11-10-15(22)18(19(17)23)16-9-7-8-12-24-16/h7-13H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate?
diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate has a molecular weight of 404.41 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(N-ethyl-2,4-difluoro-3-pyridin-2-ylanilino)methylidene]propanedioate is sourced from PubChem (CID 14419438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).