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

C20H18FNO6 — CID 168539000

IUPAC5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(Oc2ccc(F)cc2NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H18FNO6/c1-20(2)27-18(23)15(19(24)28-20)11-22-16-10-12(21)4-9-17(16)26-14-7-5-13(25-3)6-8-14/h4-11,22H,1-3H3
InChIKeySIOLKLPWXNJHBJ-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.76
Rot. Bonds5

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

5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539000) has the molecular formula C20H18FNO6 and a molecular weight of 387.36 g/mol. Its IUPAC name is 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539000
Molecular FormulaC20H18FNO6
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(Oc2ccc(F)cc2NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H18FNO6/c1-20(2)27-18(23)15(19(24)28-20)11-22-16-10-12(21)4-9-17(16)26-14-7-5-13(25-3)6-8-14/h4-11,22H,1-3H3
InChIKeySIOLKLPWXNJHBJ-UHFFFAOYSA-N
XLogP3.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-fluoro-2-(4-methoxyphenoxy)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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539000) is 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(Oc2ccc(F)cc2NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SIOLKLPWXNJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO6/c1-20(2)27-18(23)15(19(24)28-20)11-22-16-10-12(21)4-9-17(16)26-14-7-5-13(25-3)6-8-14/h4-11,22H,1-3H3.
What are the key properties of 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 387.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).