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

C15H14F2O5 — CID 168598355

IUPAC5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1F
InChIInChI=1S/C15H14F2O5/c1-4-20-12-10(16)6-5-8(11(12)17)7-9-13(18)21-15(2,3)22-14(9)19/h5-7H,4H2,1-3H3
InChIKeyDIDLVUXBPGYFLW-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.58
Rot. Bonds3

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

5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598355) has the molecular formula C15H14F2O5 and a molecular weight of 312.27 g/mol. Its IUPAC name is 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598355
Molecular FormulaC15H14F2O5
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1F
InChIInChI=1S/C15H14F2O5/c1-4-20-12-10(16)6-5-8(11(12)17)7-9-13(18)21-15(2,3)22-14(9)19/h5-7H,4H2,1-3H3
InChIKeyDIDLVUXBPGYFLW-UHFFFAOYSA-N
XLogP2.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.58
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'}

Analyze 5-[(3-ethoxy-2,4-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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598355) is 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1c(F)ccc(C=C2C(=O)OC(C)(C)OC2=O)c1F.
What is the InChIKey of 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DIDLVUXBPGYFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O5/c1-4-20-12-10(16)6-5-8(11(12)17)7-9-13(18)21-15(2,3)22-14(9)19/h5-7H,4H2,1-3H3.
What are the key properties of 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 312.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).