dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate

C14H12FNO4 — CID 168570256

IUPACdimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
SMILESC#Cc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1F
InChIInChI=1S/C14H12FNO4/c1-4-9-5-6-10(7-11(9)15)16-12(14(18)20-3)8-13(17)19-2/h1,5-8,16H,2-3H3/b12-8+
InChIKeyVTWDKUQLMMIKKS-XYOKQWHBSA-N
MW277.25 g/mol
LogP1.45
Rot. Bonds4

About dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate

dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate (PubChem CID 168570256) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
PubChem CID168570256
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Namedimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
SMILESC#Cc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1F
InChIInChI=1S/C14H12FNO4/c1-4-9-5-6-10(7-11(9)15)16-12(14(18)20-3)8-13(17)19-2/h1,5-8,16H,2-3H3/b12-8+
InChIKeyVTWDKUQLMMIKKS-XYOKQWHBSA-N
XLogP1.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]but-2-enedioate
CID 168567417
dimethyl (E)-2-[4-cyano-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168567327
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate (CID 168570256) is dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate is C#Cc1ccc(N/C(=C/C(=O)OC)C(=O)OC)cc1F.
What is the InChIKey of dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate?
The InChIKey is VTWDKUQLMMIKKS-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H12FNO4/c1-4-9-5-6-10(7-11(9)15)16-12(14(18)20-3)8-13(17)19-2/h1,5-8,16H,2-3H3/b12-8+.
What are the key properties of dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate?
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate has a molecular weight of 277.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate is sourced from PubChem (CID 168570256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).