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

C14H12F2O4 — CID 168598325

IUPAC5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1F
InChIInChI=1S/C14H12F2O4/c1-7-10(15)5-4-8(11(7)16)6-9-12(17)19-14(2,3)20-13(9)18/h4-6H,1-3H3
InChIKeyNJLVYINCKOVJLY-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.49
Rot. Bonds1

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

5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598325) has the molecular formula C14H12F2O4 and a molecular weight of 282.24 g/mol. Its IUPAC name is 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598325
Molecular FormulaC14H12F2O4
Molecular Weight282.24 g/mol
Exact Mass282.07
IUPAC Name5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1F
InChIInChI=1S/C14H12F2O4/c1-7-10(15)5-4-8(11(7)16)6-9-12(17)19-14(2,3)20-13(9)18/h4-6H,1-3H3
InChIKeyNJLVYINCKOVJLY-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.49
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-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598355
5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598965
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598523
5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
5-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539198
5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598958
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4-difluorobenzaldehyde
CID 168540540
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylbenzoic acid
CID 168599189
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid
CID 168599872

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598325) is 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1F.
What is the InChIKey of 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NJLVYINCKOVJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O4/c1-7-10(15)5-4-8(11(7)16)6-9-12(17)19-14(2,3)20-13(9)18/h4-6H,1-3H3.
What are the key properties of 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 282.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).