2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one

C17H18F2O4 — CID 15896146

IUPAC2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1cc(F)cc(F)c1
InChIInChI=1S/C17H18F2O4/c1-8(20)14-13(22)7-17(3,23)16(9(2)21)15(14)10-4-11(18)6-12(19)5-10/h4-6,14-16,23H,7H2,1-3H3
InChIKeyWJHVJSWPHPVKAF-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.18
Rot. Bonds3

About 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one

2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 15896146) has the molecular formula C17H18F2O4 and a molecular weight of 324.32 g/mol. Its IUPAC name is 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID15896146
Molecular FormulaC17H18F2O4
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Name2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1cc(F)cc(F)c1
InChIInChI=1S/C17H18F2O4/c1-8(20)14-13(22)7-17(3,23)16(9(2)21)15(14)10-4-11(18)6-12(19)5-10/h4-6,14-16,23H,7H2,1-3H3
InChIKeyWJHVJSWPHPVKAF-UHFFFAOYSA-N
XLogP2.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one (CID 15896146) is 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one is CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is WJHVJSWPHPVKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O4/c1-8(20)14-13(22)7-17(3,23)16(9(2)21)15(14)10-4-11(18)6-12(19)5-10/h4-6,14-16,23H,7H2,1-3H3.
What are the key properties of 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one?
2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 324.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-3-(3,5-difluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 15896146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).