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

C14H13ClFNO4 — CID 168540424

IUPAC5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C14H13ClFNO4/c1-7-4-10(16)11(5-9(7)15)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3
InChIKeyOLMPQTKWQRFKEE-UHFFFAOYSA-N
MW313.71 g/mol
LogP2.92
Rot. Bonds2

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

5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540424) has the molecular formula C14H13ClFNO4 and a molecular weight of 313.71 g/mol. Its IUPAC name is 5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540424
Molecular FormulaC14H13ClFNO4
Molecular Weight313.71 g/mol
Exact Mass313.05
IUPAC Name5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C14H13ClFNO4/c1-7-4-10(16)11(5-9(7)15)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3
InChIKeyOLMPQTKWQRFKEE-UHFFFAOYSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 52.92
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-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540424) is 5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(F)c(NC=C2C(=O)OC(C)(C)OC2=O)cc1Cl.
What is the InChIKey of 5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is OLMPQTKWQRFKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO4/c1-7-4-10(16)11(5-9(7)15)17-6-8-12(18)20-14(2,3)21-13(8)19/h4-6,17H,1-3H3.
What are the key properties of 5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 313.71 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).