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

C20H16FNO5 — CID 168540216

IUPAC5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(F)cccc2C(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C20H16FNO5/c1-20(2)26-18(24)14(19(25)27-20)11-22-16-13(9-6-10-15(16)21)17(23)12-7-4-3-5-8-12/h3-11,22H,1-2H3
InChIKeyKLEVKHKAEIRSIO-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.19
Rot. Bonds4

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

5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540216) has the molecular formula C20H16FNO5 and a molecular weight of 369.35 g/mol. Its IUPAC name is 5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540216
Molecular FormulaC20H16FNO5
Molecular Weight369.35 g/mol
Exact Mass369.10
IUPAC Name5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2c(F)cccc2C(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C20H16FNO5/c1-20(2)26-18(24)14(19(25)27-20)11-22-16-13(9-6-10-15(16)21)17(23)12-7-4-3-5-8-12/h3-11,22H,1-2H3
InChIKeyKLEVKHKAEIRSIO-UHFFFAOYSA-N
XLogP3.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', '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-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540216) is 5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2c(F)cccc2C(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KLEVKHKAEIRSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5/c1-20(2)26-18(24)14(19(25)27-20)11-22-16-13(9-6-10-15(16)21)17(23)12-7-4-3-5-8-12/h3-11,22H,1-2H3.
What are the key properties of 5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 369.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).