5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H12FNO4 — CID 168539943

IUPAC5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC#Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(F)c1
InChIInChI=1S/C15H12FNO4/c1-4-9-5-6-12(11(16)7-9)17-8-10-13(18)20-15(2,3)21-14(10)19/h1,5-8,17H,2-3H3
InChIKeyWLVQHAFLYBJHDH-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.94
Rot. Bonds2

About 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539943) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539943
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC#Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(F)c1
InChIInChI=1S/C15H12FNO4/c1-4-9-5-6-12(11(16)7-9)17-8-10-13(18)20-15(2,3)21-14(10)19/h1,5-8,17H,2-3H3
InChIKeyWLVQHAFLYBJHDH-UHFFFAOYSA-N
XLogP1.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539943) is 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is C#Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(F)c1.
What is the InChIKey of 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WLVQHAFLYBJHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c1-4-9-5-6-12(11(16)7-9)17-8-10-13(18)20-15(2,3)21-14(10)19/h1,5-8,17H,2-3H3.
What are the key properties of 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 289.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethynyl-2-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).