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

C17H20FNO5 — CID 168539310

IUPAC5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C17H20FNO5/c1-10(2)9-22-14-6-5-11(7-13(14)18)19-8-12-15(20)23-17(3,4)24-16(12)21/h5-8,10,19H,9H2,1-4H3
InChIKeySQTWQZQOLILKFS-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.99
Rot. Bonds5

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

5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539310) has the molecular formula C17H20FNO5 and a molecular weight of 337.35 g/mol. Its IUPAC name is 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539310
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Name5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C17H20FNO5/c1-10(2)9-22-14-6-5-11(7-13(14)18)19-8-12-15(20)23-17(3,4)24-16(12)21/h5-8,10,19H,9H2,1-4H3
InChIKeySQTWQZQOLILKFS-UHFFFAOYSA-N
XLogP2.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-4-(2-methylpropoxy)anilino]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-[[3-fluoro-4-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537955
5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539027
5-[[4-(2,2-difluoroethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539585
5-[[3-chloro-4-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539552
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
CID 168538101
5-[(3-chloro-4-ethoxy-5-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540964
5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541026
5-[[4-(1-methoxypropan-2-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539117
5-[[4-[(3-fluorophenyl)methoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538755
5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600123
2,2-dimethyl-5-[[4-(2,2,2-trifluoroethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539169
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluoro-N-methylbenzamide
CID 168537731

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539310) is 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1F.
What is the InChIKey of 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SQTWQZQOLILKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO5/c1-10(2)9-22-14-6-5-11(7-13(14)18)19-8-12-15(20)23-17(3,4)24-16(12)21/h5-8,10,19H,9H2,1-4H3.
What are the key properties of 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 337.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).