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

C15H16ClNO4 — CID 168540037

IUPAC5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C)c1Cl
InChIInChI=1S/C15H16ClNO4/c1-8-5-10(6-9(2)12(8)16)17-7-11-13(18)20-15(3,4)21-14(11)19/h5-7,17H,1-4H3
InChIKeyKWLKPJYOQMTALB-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.09
Rot. Bonds2

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

5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540037) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540037
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C)c1Cl
InChIInChI=1S/C15H16ClNO4/c1-8-5-10(6-9(2)12(8)16)17-7-11-13(18)20-15(3,4)21-14(11)19/h5-7,17H,1-4H3
InChIKeyKWLKPJYOQMTALB-UHFFFAOYSA-N
XLogP3.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540037) is 5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KWLKPJYOQMTALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-8-5-10(6-9(2)12(8)16)17-7-11-13(18)20-15(3,4)21-14(11)19/h5-7,17H,1-4H3.
What are the key properties of 5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 309.75 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).