2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C23H27FO4 — CID 991037

IUPAC2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C23H27FO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(24)8-6-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3
InChIKeyQLSCKFKHQTUPLJ-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.06
Rot. Bonds3

About 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 991037) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID991037
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C23H27FO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(24)8-6-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3
InChIKeyQLSCKFKHQTUPLJ-UHFFFAOYSA-N
XLogP4.06
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

2,2,4,4-Tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
CID 70584010
1,3-Cyclohexanedione, 5-phenyl-
CID 568962
5-(3-Methylphenyl)cyclohexane-1,3-dione
CID 17606574
1,1,1-Triphenylacetone
CID 298660
Myrigalone A
CID 11722329
5-[3-Phenyl-5-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
CID 52939562
4,4-Diphenylcyclohexanone
CID 138281
5-[4-(Trifluoromethyl)phenyl]-1,3-cyclohexanedione
CID 599127
1,3-Cyclohexanedione, 2,2'-(phenylmethylene)bis-
CID 4620361
5-(4-Fluorophenyl)cyclohexane-1,3-dione
CID 730136
2,2'-(Phenylmethylene)bis(5,5-dimethylcyclohexane-1,3-dione)
CID 347564
5-(3,5-Difluorophenyl)cyclohexane-1,3-dione
CID 17606577

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 991037) is 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is QLSCKFKHQTUPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(24)8-6-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3.
What are the key properties of 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 386.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-fluorophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 991037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).