5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H17FO4 — CID 25212921

IUPAC5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(C)(C)c2ccccc2F)C(=O)O1
InChIInChI=1S/C15H17FO4/c1-14(2,9-7-5-6-8-10(9)16)11-12(17)19-15(3,4)20-13(11)18/h5-8,11H,1-4H3
InChIKeyQUSSCODFUNQKPC-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.56
Rot. Bonds2

About 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 25212921) has the molecular formula C15H17FO4 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID25212921
Molecular FormulaC15H17FO4
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(C)(C)c2ccccc2F)C(=O)O1
InChIInChI=1S/C15H17FO4/c1-14(2,9-7-5-6-8-10(9)16)11-12(17)19-15(3,4)20-13(11)18/h5-8,11H,1-4H3
InChIKeyQUSSCODFUNQKPC-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
Ethyl 2-(2-fluorobenzyl)-3-oxobutanoate
CID 2758957
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione
CID 84848
Dimethyl 2-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 24808645
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Methyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate
CID 2758965
Dimethyl 2-(4-fluorobenzyl)malonate
CID 2781576
Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate
CID 9904855
Diethyl (2,5-difluorophenyl)propanedioate
CID 40153923

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 25212921) is 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(C)(C)c2ccccc2F)C(=O)O1.
What is the InChIKey of 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QUSSCODFUNQKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO4/c1-14(2,9-7-5-6-8-10(9)16)11-12(17)19-15(3,4)20-13(11)18/h5-8,11H,1-4H3.
What are the key properties of 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 280.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenyl)propan-2-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 25212921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).