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

C16H14ClN3O4 — CID 168537763

IUPAC5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-n3ccnc3)c(Cl)c2)C(=O)O1
InChIInChI=1S/C16H14ClN3O4/c1-16(2)23-14(21)11(15(22)24-16)8-19-10-3-4-13(12(17)7-10)20-6-5-18-9-20/h3-9,19H,1-2H3
InChIKeyILJOWSQZJAJGRJ-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.66
Rot. Bonds3

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

5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537763) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537763
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-n3ccnc3)c(Cl)c2)C(=O)O1
InChIInChI=1S/C16H14ClN3O4/c1-16(2)23-14(21)11(15(22)24-16)8-19-10-3-4-13(12(17)7-10)20-6-5-18-9-20/h3-9,19H,1-2H3
InChIKeyILJOWSQZJAJGRJ-UHFFFAOYSA-N
XLogP2.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.66
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-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537763) is 5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(-n3ccnc3)c(Cl)c2)C(=O)O1.
What is the InChIKey of 5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ILJOWSQZJAJGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-16(2)23-14(21)11(15(22)24-16)8-19-10-3-4-13(12(17)7-10)20-6-5-18-9-20/h3-9,19H,1-2H3.
What are the key properties of 5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 347.76 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-imidazol-1-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).