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

C14H11F3O5 — CID 168599008

IUPAC5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(F)cc(OC(F)F)c2)C(=O)O1
InChIInChI=1S/C14H11F3O5/c1-14(2)21-11(18)10(12(19)22-14)5-7-3-8(15)6-9(4-7)20-13(16)17/h3-6,13H,1-2H3
InChIKeyNAJLMTNHCGGWGK-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.65
Rot. Bonds3

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

5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599008) has the molecular formula C14H11F3O5 and a molecular weight of 316.23 g/mol. Its IUPAC name is 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599008
Molecular FormulaC14H11F3O5
Molecular Weight316.23 g/mol
Exact Mass316.06
IUPAC Name5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(F)cc(OC(F)F)c2)C(=O)O1
InChIInChI=1S/C14H11F3O5/c1-14(2)21-11(18)10(12(19)22-14)5-7-3-8(15)6-9(4-7)20-13(16)17/h3-6,13H,1-2H3
InChIKeyNAJLMTNHCGGWGK-UHFFFAOYSA-N
XLogP2.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.65
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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Related Compounds

5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598176
5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598285
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598088
5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598410
5-[[3-(3-fluorophenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597830
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599008) is 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc(F)cc(OC(F)F)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NAJLMTNHCGGWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5/c1-14(2)21-11(18)10(12(19)22-14)5-7-3-8(15)6-9(4-7)20-13(16)17/h3-6,13H,1-2H3.
What are the key properties of 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 316.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).