diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate

C14H15F2NO4 — CID 2800566

IUPACdiethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(F)ccc1F)C(=O)OCC
InChIInChI=1S/C14H15F2NO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-12-7-9(15)5-6-11(12)16/h5-8,17H,3-4H2,1-2H3
InChIKeyRCXSBFIKKCPQEK-UHFFFAOYSA-N
MW299.27 g/mol
LogP2.39
Rot. Bonds6

About diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate

diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate (PubChem CID 2800566) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
PubChem CID2800566
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Namediethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(F)ccc1F)C(=O)OCC
InChIInChI=1S/C14H15F2NO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-12-7-9(15)5-6-11(12)16/h5-8,17H,3-4H2,1-2H3
InChIKeyRCXSBFIKKCPQEK-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
ethyl (2Z)-2-chloro-2-[(2,5-difluorophenyl)hydrazinylidene]acetate
CID 59664793
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
2,5-difluoro-N-methylaniline;ethyl (Z)-2-formylhex-2-enoate
CID 156738753
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
CID 2781130
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate (CID 2800566) is diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cc(F)ccc1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate?
The InChIKey is RCXSBFIKKCPQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-3-20-13(18)10(14(19)21-4-2)8-17-12-7-9(15)5-6-11(12)16/h5-8,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate?
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate has a molecular weight of 299.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate is sourced from PubChem (CID 2800566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).