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

C15H15F2NO5 — CID 168538510

IUPAC5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC(F)F)c1
InChIInChI=1S/C15H15F2NO5/c1-8-4-5-10(11(6-8)21-14(16)17)18-7-9-12(19)22-15(2,3)23-13(9)20/h4-7,14,18H,1-3H3
InChIKeyAROXLVMPAYECEK-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.73
Rot. Bonds4

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

5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538510) has the molecular formula C15H15F2NO5 and a molecular weight of 327.28 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538510
Molecular FormulaC15H15F2NO5
Molecular Weight327.28 g/mol
Exact Mass327.09
IUPAC Name5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC(F)F)c1
InChIInChI=1S/C15H15F2NO5/c1-8-4-5-10(11(6-8)21-14(16)17)18-7-9-12(19)22-15(2,3)23-13(9)20/h4-7,14,18H,1-3H3
InChIKeyAROXLVMPAYECEK-UHFFFAOYSA-N
XLogP2.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538510) is 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(OC(F)F)c1.
What is the InChIKey of 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AROXLVMPAYECEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO5/c1-8-4-5-10(11(6-8)21-14(16)17)18-7-9-12(19)22-15(2,3)23-13(9)20/h4-7,14,18H,1-3H3.
What are the key properties of 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 327.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).