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

C13H9ClF2O4 — CID 168598285

IUPAC5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(F)c(F)c(Cl)c2)C(=O)O1
InChIInChI=1S/C13H9ClF2O4/c1-13(2)19-11(17)7(12(18)20-13)3-6-4-8(14)10(16)9(15)5-6/h3-5H,1-2H3
InChIKeyHHNKJQLGLQMZSI-UHFFFAOYSA-N
MW302.66 g/mol
LogP2.84
Rot. Bonds1

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

5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598285) has the molecular formula C13H9ClF2O4 and a molecular weight of 302.66 g/mol. Its IUPAC name is 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598285
Molecular FormulaC13H9ClF2O4
Molecular Weight302.66 g/mol
Exact Mass302.02
IUPAC Name5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(F)c(F)c(Cl)c2)C(=O)O1
InChIInChI=1S/C13H9ClF2O4/c1-13(2)19-11(17)7(12(18)20-13)3-6-4-8(14)10(16)9(15)5-6/h3-5H,1-2H3
InChIKeyHHNKJQLGLQMZSI-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 52.84
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[[3-chloro-5-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598410
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598088
5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599008
5-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599821
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599437
5-[[3-(3-fluorophenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597830
5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598285) is 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc(F)c(F)c(Cl)c2)C(=O)O1.
What is the InChIKey of 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HHNKJQLGLQMZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2O4/c1-13(2)19-11(17)7(12(18)20-13)3-6-4-8(14)10(16)9(15)5-6/h3-5H,1-2H3.
What are the key properties of 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 302.66 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).