(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one

C11H8Cl2O3 — CID 134105265

IUPAC(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one
SMILESO=C1OCCO/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl2O3/c12-8-2-1-7(9(13)6-8)5-10-11(14)16-4-3-15-10/h1-2,5-6H,3-4H2/b10-5-
InChIKeyANUADQUDMGTHDL-YHYXMXQVSA-N
MW259.09 g/mol
LogP2.91
Rot. Bonds1

About (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one

(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one (PubChem CID 134105265) has the molecular formula C11H8Cl2O3 and a molecular weight of 259.09 g/mol. Its IUPAC name is (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one
PubChem CID134105265
Molecular FormulaC11H8Cl2O3
Molecular Weight259.09 g/mol
Exact Mass257.99
IUPAC Name(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one
SMILESO=C1OCCO/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H8Cl2O3/c12-8-2-1-7(9(13)6-8)5-10-11(14)16-4-3-15-10/h1-2,5-6H,3-4H2/b10-5-
InChIKeyANUADQUDMGTHDL-YHYXMXQVSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one?
The IUPAC name of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one (CID 134105265) is (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one.
What is the SMILES notation for (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one?
The canonical SMILES for (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one is O=C1OCCO/C1=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one?
The InChIKey is ANUADQUDMGTHDL-YHYXMXQVSA-N. The full InChI is InChI=1S/C11H8Cl2O3/c12-8-2-1-7(9(13)6-8)5-10-11(14)16-4-3-15-10/h1-2,5-6H,3-4H2/b10-5-.
What are the key properties of (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one?
(3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one has a molecular weight of 259.09 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2,4-dichlorophenyl)methylidene]-1,4-dioxan-2-one is sourced from PubChem (CID 134105265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).