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

C19H15Cl2NO4 — CID 168538500

IUPAC5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3ccc(Cl)c(Cl)c3)c2)C(=O)O1
InChIInChI=1S/C19H15Cl2NO4/c1-19(2)25-17(23)14(18(24)26-19)10-22-13-5-3-4-11(8-13)12-6-7-15(20)16(21)9-12/h3-10,22H,1-2H3
InChIKeyGOPNTEHXKTYYHG-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.79
Rot. Bonds3

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

5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538500) has the molecular formula C19H15Cl2NO4 and a molecular weight of 392.24 g/mol. Its IUPAC name is 5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538500
Molecular FormulaC19H15Cl2NO4
Molecular Weight392.24 g/mol
Exact Mass391.04
IUPAC Name5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3ccc(Cl)c(Cl)c3)c2)C(=O)O1
InChIInChI=1S/C19H15Cl2NO4/c1-19(2)25-17(23)14(18(24)26-19)10-22-13-5-3-4-11(8-13)12-6-7-15(20)16(21)9-12/h3-10,22H,1-2H3
InChIKeyGOPNTEHXKTYYHG-UHFFFAOYSA-N
XLogP4.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.79
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-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538500) is 5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(-c3ccc(Cl)c(Cl)c3)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GOPNTEHXKTYYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO4/c1-19(2)25-17(23)14(18(24)26-19)10-22-13-5-3-4-11(8-13)12-6-7-15(20)16(21)9-12/h3-10,22H,1-2H3.
What are the key properties of 5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 392.24 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).