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

C17H12Cl2O5 — CID 50883766

IUPAC5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)O1
InChIInChI=1S/C17H12Cl2O5/c1-17(2)23-15(20)12(16(21)24-17)8-10-4-6-14(22-10)11-7-9(18)3-5-13(11)19/h3-8H,1-2H3
InChIKeyKYQPJQCFXMXIRX-UHFFFAOYSA-N
MW367.18 g/mol
LogP4.47
Rot. Bonds2

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

5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 50883766) has the molecular formula C17H12Cl2O5 and a molecular weight of 367.18 g/mol. Its IUPAC name is 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID50883766
Molecular FormulaC17H12Cl2O5
Molecular Weight367.18 g/mol
Exact Mass366.01
IUPAC Name5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)O1
InChIInChI=1S/C17H12Cl2O5/c1-17(2)23-15(20)12(16(21)24-17)8-10-4-6-14(22-10)11-7-9(18)3-5-13(11)19/h3-8H,1-2H3
InChIKeyKYQPJQCFXMXIRX-UHFFFAOYSA-N
XLogP4.47
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 54.47
H-Bond Donors ≤ 50
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-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 50883766) is 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)O1.
What is the InChIKey of 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KYQPJQCFXMXIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O5/c1-17(2)23-15(20)12(16(21)24-17)8-10-4-6-14(22-10)11-7-9(18)3-5-13(11)19/h3-8H,1-2H3.
What are the key properties of 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 367.18 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 50883766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).