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

C16H16FNO6 — CID 168537370

IUPAC5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(F)c2OC2COC2)C(=O)O1
InChIInChI=1S/C16H16FNO6/c1-16(2)23-14(19)10(15(20)24-16)6-18-12-5-3-4-11(17)13(12)22-9-7-21-8-9/h3-6,9,18H,7-8H2,1-2H3
InChIKeyMLJQJUORCYUIEM-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.74
Rot. Bonds4

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

5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537370) has the molecular formula C16H16FNO6 and a molecular weight of 337.30 g/mol. Its IUPAC name is 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537370
Molecular FormulaC16H16FNO6
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(F)c2OC2COC2)C(=O)O1
InChIInChI=1S/C16H16FNO6/c1-16(2)23-14(19)10(15(20)24-16)6-18-12-5-3-4-11(17)13(12)22-9-7-21-8-9/h3-6,9,18H,7-8H2,1-2H3
InChIKeyMLJQJUORCYUIEM-UHFFFAOYSA-N
XLogP1.74
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.74
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'}

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Related Compounds

5-[[3-fluoro-4-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537955
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538926
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[[3-chloro-2-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541138
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537516
5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538209
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537370) is 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(F)c2OC2COC2)C(=O)O1.
What is the InChIKey of 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MLJQJUORCYUIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO6/c1-16(2)23-14(19)10(15(20)24-16)6-18-12-5-3-4-11(17)13(12)22-9-7-21-8-9/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 337.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-2-(oxetan-3-yloxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).