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

C19H16FNO4 — CID 168540062

IUPAC5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3cccc(F)c3)c2)C(=O)O1
InChIInChI=1S/C19H16FNO4/c1-19(2)24-17(22)16(18(23)25-19)11-21-15-8-4-6-13(10-15)12-5-3-7-14(20)9-12/h3-11,21H,1-2H3
InChIKeyWLGPSZQALHQJSS-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.62
Rot. Bonds3

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

5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540062) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540062
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3cccc(F)c3)c2)C(=O)O1
InChIInChI=1S/C19H16FNO4/c1-19(2)24-17(22)16(18(23)25-19)11-21-15-8-4-6-13(10-15)12-5-3-7-14(20)9-12/h3-11,21H,1-2H3
InChIKeyWLGPSZQALHQJSS-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540062) is 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(-c3cccc(F)c3)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WLGPSZQALHQJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-19(2)24-17(22)16(18(23)25-19)11-21-15-8-4-6-13(10-15)12-5-3-7-14(20)9-12/h3-11,21H,1-2H3.
What are the key properties of 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 341.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-fluorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).