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

C14H12F2O5 — CID 168599881

IUPAC5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OC(F)F)cc2)C(=O)O1
InChIInChI=1S/C14H12F2O5/c1-14(2)20-11(17)10(12(18)21-14)7-8-3-5-9(6-4-8)19-13(15)16/h3-7,13H,1-2H3
InChIKeyXZKSNTIZAOGVNU-UHFFFAOYSA-N
MW298.24 g/mol
LogP2.51
Rot. Bonds3

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

5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599881) has the molecular formula C14H12F2O5 and a molecular weight of 298.24 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599881
Molecular FormulaC14H12F2O5
Molecular Weight298.24 g/mol
Exact Mass298.07
IUPAC Name5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OC(F)F)cc2)C(=O)O1
InChIInChI=1S/C14H12F2O5/c1-14(2)20-11(17)10(12(18)21-14)7-8-3-5-9(6-4-8)19-13(15)16/h3-7,13H,1-2H3
InChIKeyXZKSNTIZAOGVNU-UHFFFAOYSA-N
XLogP2.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
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-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599881) is 5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(OC(F)F)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XZKSNTIZAOGVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O5/c1-14(2)20-11(17)10(12(18)21-14)7-8-3-5-9(6-4-8)19-13(15)16/h3-7,13H,1-2H3.
What are the key properties of 5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 298.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).