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

C18H20FNO6 — CID 168538926

IUPAC5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(F)c2OCC2CCCO2)C(=O)O1
InChIInChI=1S/C18H20FNO6/c1-18(2)25-16(21)12(17(22)26-18)9-20-14-7-3-6-13(19)15(14)24-10-11-5-4-8-23-11/h3,6-7,9,11,20H,4-5,8,10H2,1-2H3
InChIKeyMZTOVUPSFZVITO-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.52
Rot. Bonds5

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

5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538926) has the molecular formula C18H20FNO6 and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538926
Molecular FormulaC18H20FNO6
Molecular Weight365.36 g/mol
Exact Mass365.13
IUPAC Name5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(F)c2OCC2CCCO2)C(=O)O1
InChIInChI=1S/C18H20FNO6/c1-18(2)25-16(21)12(17(22)26-18)9-20-14-7-3-6-13(19)15(14)24-10-11-5-4-8-23-11/h3,6-7,9,11,20H,4-5,8,10H2,1-2H3
InChIKeyMZTOVUPSFZVITO-UHFFFAOYSA-N
XLogP2.52
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.52
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-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]oxolane
CID 112613634
2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
CID 112614015
2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052
5-[[3-chloro-2-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541138
5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540424
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295
1-[3-fluoro-2-(oxan-2-ylmethoxy)phenyl]butan-2-amine
CID 115958795
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
N-[2-fluoro-6-(oxolan-2-ylmethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372450
N-(2-aminophenyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 119421992
3-fluoro-4-(oxolan-2-ylmethoxy)benzaldehyde
CID 43826140

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538926) is 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(F)c2OCC2CCCO2)C(=O)O1.
What is the InChIKey of 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MZTOVUPSFZVITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO6/c1-18(2)25-16(21)12(17(22)26-18)9-20-14-7-3-6-13(19)15(14)24-10-11-5-4-8-23-11/h3,6-7,9,11,20H,4-5,8,10H2,1-2H3.
What are the key properties of 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 365.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-2-(oxolan-2-ylmethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).