5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one

C22H21F3O3 — CID 58515660

About 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one

5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one (PubChem CID 58515660) has the molecular formula C22H21F3O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one
• PubChem CID: 58515660
• Molecular Formula: C22H21F3O3
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.14
• IUPAC Name: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one
• SMILES: Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
• InChI: InChI=1S/C22H21F3O3/c1-11-6-7-12(13-9-15(23)18(25)16(24)10-13)8-14(11)17-19(26)21(2,3)28-22(4,5)20(17)27/h6-10,26H,1-5H3
• InChIKey: WXNWDJIHTPWJOT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.40
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one?

The IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one (CID 58515660) is 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one.

What is the SMILES notation for 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one?

The canonical SMILES for 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one is Cc1ccc(-c2cc(F)c(F)c(F)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.

What is the InChIKey of 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one?

The InChIKey is WXNWDJIHTPWJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O3/c1-11-6-7-12(13-9-15(23)18(25)16(24)10-13)8-14(11)17-19(26)21(2,3)28-22(4,5)20(17)27/h6-10,26H,1-5H3.

What are the key properties of 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one?

5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one has a molecular weight of 390.40 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one is sourced from PubChem (CID 58515660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).