5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H13ClO5 — CID 168922708

IUPAC5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)Cc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C14H13ClO5/c1-14(2)19-12(17)11(13(18)20-14)10(16)7-8-5-3-4-6-9(8)15/h3-6,16H,7H2,1-2H3
InChIKeyFPHTZWKTFXPUAR-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.53
Rot. Bonds2

About 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168922708) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168922708
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)Cc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C14H13ClO5/c1-14(2)19-12(17)11(13(18)20-14)10(16)7-8-5-3-4-6-9(8)15/h3-6,16H,7H2,1-2H3
InChIKeyFPHTZWKTFXPUAR-UHFFFAOYSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168922708) is 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(O)Cc2ccccc2Cl)C(=O)O1.
What is the InChIKey of 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FPHTZWKTFXPUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5/c1-14(2)19-12(17)11(13(18)20-14)10(16)7-8-5-3-4-6-9(8)15/h3-6,16H,7H2,1-2H3.
What are the key properties of 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 296.71 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-1-hydroxyethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168922708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).