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

C17H13IO5 — CID 50886295

IUPAC5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(I)cc3)o2)C(=O)O1
InChIInChI=1S/C17H13IO5/c1-17(2)22-15(19)13(16(20)23-17)9-12-7-8-14(21-12)10-3-5-11(18)6-4-10/h3-9H,1-2H3
InChIKeyLTMILSAYAYERLU-UHFFFAOYSA-N
MW424.19 g/mol
LogP3.77
Rot. Bonds2

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

5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 50886295) has the molecular formula C17H13IO5 and a molecular weight of 424.19 g/mol. Its IUPAC name is 5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID50886295
Molecular FormulaC17H13IO5
Molecular Weight424.19 g/mol
Exact Mass423.98
IUPAC Name5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(I)cc3)o2)C(=O)O1
InChIInChI=1S/C17H13IO5/c1-17(2)22-15(19)13(16(20)23-17)9-12-7-8-14(21-12)10-3-5-11(18)6-4-10/h3-9H,1-2H3
InChIKeyLTMILSAYAYERLU-UHFFFAOYSA-N
XLogP3.77
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 53.77
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': 'iodine', '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-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 50886295) is 5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(I)cc3)o2)C(=O)O1.
What is the InChIKey of 5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is LTMILSAYAYERLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IO5/c1-17(2)22-15(19)13(16(20)23-17)9-12-7-8-14(21-12)10-3-5-11(18)6-4-10/h3-9H,1-2H3.
What are the key properties of 5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 424.19 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-iodophenyl)furan-2-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 50886295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).