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

C13H11IO5 — CID 168600238

IUPAC5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(O)ccc2I)C(=O)O1
InChIInChI=1S/C13H11IO5/c1-13(2)18-11(16)9(12(17)19-13)6-7-5-8(15)3-4-10(7)14/h3-6,15H,1-2H3
InChIKeyQKNFZDUQRWJUKP-UHFFFAOYSA-N
MW374.13 g/mol
LogP2.22
Rot. Bonds1

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

5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168600238) has the molecular formula C13H11IO5 and a molecular weight of 374.13 g/mol. Its IUPAC name is 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168600238
Molecular FormulaC13H11IO5
Molecular Weight374.13 g/mol
Exact Mass373.97
IUPAC Name5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc(O)ccc2I)C(=O)O1
InChIInChI=1S/C13H11IO5/c1-13(2)18-11(16)9(12(17)19-13)6-7-5-8(15)3-4-10(7)14/h3-6,15H,1-2H3
InChIKeyQKNFZDUQRWJUKP-UHFFFAOYSA-N
XLogP2.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.13
LogP ≤ 52.22
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598408
5-[[2-(4-hydroxyphenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597795
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159254163
5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598901
5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599031
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
CID 168598473
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylbenzoic acid
CID 168599189
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid
CID 168599872
5-[(2,4-dihydroxy-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599567
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128

Frequently Asked Questions

What is the IUPAC name of 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168600238) is 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc(O)ccc2I)C(=O)O1.
What is the InChIKey of 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QKNFZDUQRWJUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO5/c1-13(2)18-11(16)9(12(17)19-13)6-7-5-8(15)3-4-10(7)14/h3-6,15H,1-2H3.
What are the key properties of 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 374.13 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).