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

C16H17F2NO6 — CID 168539027

IUPAC5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1OC(F)F
InChIInChI=1S/C16H17F2NO6/c1-4-22-12-7-9(5-6-11(12)23-15(17)18)19-8-10-13(20)24-16(2,3)25-14(10)21/h5-8,15,19H,4H2,1-3H3
InChIKeyNMCYXSOONDQEKZ-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.82
Rot. Bonds6

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

5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539027) has the molecular formula C16H17F2NO6 and a molecular weight of 357.31 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539027
Molecular FormulaC16H17F2NO6
Molecular Weight357.31 g/mol
Exact Mass357.10
IUPAC Name5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1OC(F)F
InChIInChI=1S/C16H17F2NO6/c1-4-22-12-7-9(5-6-11(12)23-15(17)18)19-8-10-13(20)24-16(2,3)25-14(10)21/h5-8,15,19H,4H2,1-3H3
InChIKeyNMCYXSOONDQEKZ-UHFFFAOYSA-N
XLogP2.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539027) is 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)ccc1OC(F)F.
What is the InChIKey of 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NMCYXSOONDQEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO6/c1-4-22-12-7-9(5-6-11(12)23-15(17)18)19-8-10-13(20)24-16(2,3)25-14(10)21/h5-8,15,19H,4H2,1-3H3.
What are the key properties of 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 357.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).