1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one

C22H24F4O3 — CID 58959952

About 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one

1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one (PubChem CID 58959952) has the molecular formula C22H24F4O3 and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
• PubChem CID: 58959952
• Molecular Formula: C22H24F4O3
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.17
• IUPAC Name: 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)c1cc(C)cc(C)c1)C(F)(F)F
• InChI: InChI=1S/C22H24F4O3/c1-13-8-14(2)10-15(9-13)19(27)21(28,22(24,25)26)12-20(3,4)17-11-16(23)6-7-18(17)29-5/h6-11,28H,12H2,1-5H3
• InChIKey: YTWKSABQQFAUEK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one?

The IUPAC name of 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one (CID 58959952) is 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one?

The canonical SMILES for 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one is COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)c1cc(C)cc(C)c1)C(F)(F)F.

What is the InChIKey of 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one?

The InChIKey is YTWKSABQQFAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4O3/c1-13-8-14(2)10-15(9-13)19(27)21(28,22(24,25)26)12-20(3,4)17-11-16(23)6-7-18(17)29-5/h6-11,28H,12H2,1-5H3.

What are the key properties of 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one?

1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one has a molecular weight of 412.42 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one is sourced from PubChem (CID 58959952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).