4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C24H25FO3 — CID 70870973

IUPAC4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCc1ccc(-c2ccc(CF)cc2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C24H25FO3/c1-14-6-9-17(16-10-7-15(13-25)8-11-16)12-18(14)19-20(26)23(2,3)22(28)24(4,5)21(19)27/h6-12,26H,13H2,1-5H3
InChIKeyLYSMLDXJUYRDGR-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.60
Rot. Bonds3

About 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 70870973) has the molecular formula C24H25FO3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID70870973
Molecular FormulaC24H25FO3
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Name4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCc1ccc(-c2ccc(CF)cc2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C24H25FO3/c1-14-6-9-17(16-10-7-15(13-25)8-11-16)12-18(14)19-20(26)23(2,3)22(28)24(4,5)21(19)27/h6-12,26H,13H2,1-5H3
InChIKeyLYSMLDXJUYRDGR-UHFFFAOYSA-N
XLogP5.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,5-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515683
4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515912
4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515843
4-[5-(4,6-dimethyl-3-pyridinyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 143907606
4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515708
4-[3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)-4-methylphenyl]benzonitrile
CID 58515778
1,4-bis[4-(fluoromethyl)phenyl]benzene
CID 54396574
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one
CID 67375946
5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one
CID 58515732
4-[5-(3,4-dichlorophenyl)-2-methylphenyl]-2,2,5,6,6-pentamethylpyran-3-one
CID 91504682
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 67376522
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
CID 67378761

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 70870973) is 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is Cc1ccc(-c2ccc(CF)cc2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is LYSMLDXJUYRDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3/c1-14-6-9-17(16-10-7-15(13-25)8-11-16)12-18(14)19-20(26)23(2,3)22(28)24(4,5)21(19)27/h6-12,26H,13H2,1-5H3.
What are the key properties of 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 380.46 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(fluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 70870973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).