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

C15H17NO5 — CID 659981

IUPAC5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H17NO5/c1-4-19-12-8-6-5-7-11(12)16-9-10-13(17)20-15(2,3)21-14(10)18/h5-9,16H,4H2,1-3H3
InChIKeyUWFHXHPMVRCALT-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.22
Rot. Bonds4

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

5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 659981) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID659981
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H17NO5/c1-4-19-12-8-6-5-7-11(12)16-9-10-13(17)20-15(2,3)21-14(10)18/h5-9,16H,4H2,1-3H3
InChIKeyUWFHXHPMVRCALT-UHFFFAOYSA-N
XLogP2.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.22
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-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 659981) is 5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is UWFHXHPMVRCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-4-19-12-8-6-5-7-11(12)16-9-10-13(17)20-15(2,3)21-14(10)18/h5-9,16H,4H2,1-3H3.
What are the key properties of 5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 291.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 659981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).