5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H12ClFO4 — CID 168598910

IUPAC5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(F)c(C=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C14H12ClFO4/c1-7-4-11(16)8(6-10(7)15)5-9-12(17)19-14(2,3)20-13(9)18/h4-6H,1-3H3
InChIKeyWFGUEJDVQWQTGZ-UHFFFAOYSA-N
MW298.70 g/mol
LogP3.01
Rot. Bonds1

About 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598910) has the molecular formula C14H12ClFO4 and a molecular weight of 298.70 g/mol. Its IUPAC name is 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598910
Molecular FormulaC14H12ClFO4
Molecular Weight298.70 g/mol
Exact Mass298.04
IUPAC Name5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(F)c(C=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C14H12ClFO4/c1-7-4-11(16)8(6-10(7)15)5-9-12(17)19-14(2,3)20-13(9)18/h4-6H,1-3H3
InChIKeyWFGUEJDVQWQTGZ-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914
5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540424
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598285
5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598958
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598523
5-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
5-[(2,4-dichloro-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540834
5-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597756
5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598487

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598910) is 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(F)c(C=C2C(=O)OC(C)(C)OC2=O)cc1Cl.
What is the InChIKey of 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WFGUEJDVQWQTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFO4/c1-7-4-11(16)8(6-10(7)15)5-9-12(17)19-14(2,3)20-13(9)18/h4-6H,1-3H3.
What are the key properties of 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 298.70 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).