diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate

C14H15F2NO5 — CID 5338334

IUPACdiethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(F)c1O)C(=O)OCC
InChIInChI=1S/C14H15F2NO5/c1-3-21-13(19)8(14(20)22-4-2)7-17-10-6-5-9(15)11(16)12(10)18/h5-7,17-18H,3-4H2,1-2H3
InChIKeyLWFLJWNPMIQDQZ-UHFFFAOYSA-N
MW315.27 g/mol
LogP2.09
Rot. Bonds6

About diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate

diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate (PubChem CID 5338334) has the molecular formula C14H15F2NO5 and a molecular weight of 315.27 g/mol. Its IUPAC name is diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
PubChem CID5338334
Molecular FormulaC14H15F2NO5
Molecular Weight315.27 g/mol
Exact Mass315.09
IUPAC Namediethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(F)c1O)C(=O)OCC
InChIInChI=1S/C14H15F2NO5/c1-3-21-13(19)8(14(20)22-4-2)7-17-10-6-5-9(15)11(16)12(10)18/h5-7,17-18H,3-4H2,1-2H3
InChIKeyLWFLJWNPMIQDQZ-UHFFFAOYSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
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-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate
CID 14697184
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
diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
CID 7084315
diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate
CID 13309023
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[[4-chloro-2-(1,3-dioxoisoindol-2-yl)anilino]methylidene]propanedioate
CID 168518930

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate (CID 5338334) is diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(F)c(F)c1O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate?
The InChIKey is LWFLJWNPMIQDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO5/c1-3-21-13(19)8(14(20)22-4-2)7-17-10-6-5-9(15)11(16)12(10)18/h5-7,17-18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate?
diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate has a molecular weight of 315.27 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate is sourced from PubChem (CID 5338334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).