5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione

C17H11FO5 — CID 146281799

IUPAC5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(F)c1
InChIInChI=1S/C17H11FO5/c18-13-9-10(6-7-14(13)19)8-12-15(20)22-17(23-16(12)21)11-4-2-1-3-5-11/h1-9,17,19H/b12-8-
InChIKeyFJKKLVKDSLDGMB-WQLSENKSSA-N
MW314.27 g/mol
LogP2.71
Rot. Bonds2

About 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione

5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 146281799) has the molecular formula C17H11FO5 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID146281799
Molecular FormulaC17H11FO5
Molecular Weight314.27 g/mol
Exact Mass314.06
IUPAC Name5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(F)c1
InChIInChI=1S/C17H11FO5/c18-13-9-10(6-7-14(13)19)8-12-15(20)22-17(23-16(12)21)11-4-2-1-3-5-11/h1-9,17,19H/b12-8-
InChIKeyFJKKLVKDSLDGMB-WQLSENKSSA-N
XLogP2.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.71
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-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 146281799) is 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(F)c1.
What is the InChIKey of 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is FJKKLVKDSLDGMB-WQLSENKSSA-N. The full InChI is InChI=1S/C17H11FO5/c18-13-9-10(6-7-14(13)19)8-12-15(20)22-17(23-16(12)21)11-4-2-1-3-5-11/h1-9,17,19H/b12-8-.
What are the key properties of 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 314.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 146281799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).