[6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate

C29H32F6O3 — CID 143106916

About [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate

[6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate (PubChem CID 143106916) has the molecular formula C29H32F6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate.

Molecular Properties

• Compound Name: [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate
• PubChem CID: 143106916
• Molecular Formula: C29H32F6O3
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.23
• IUPAC Name: [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate
• SMILES: CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(CC(C)(C(F)(F)F)C(F)(F)F)OC(C)=O)c(C)c1
• InChI: InChI=1S/C29H32F6O3/c1-7-27(8-2,23-12-14-25(37)19(4)16-23)22-11-9-21(18(3)15-22)10-13-24(38-20(5)36)17-26(6,28(30,31)32)29(33,34)35/h9,11-12,14-16,24,37H,7-8,17H2,1-6H3
• InChIKey: BDHUHUADLVJQBW-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate?

The IUPAC name of [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate (CID 143106916) is [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate.

What is the SMILES notation for [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate?

The canonical SMILES for [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate is CCC(CC)(c1ccc(O)c(C)c1)c1ccc(C#CC(CC(C)(C(F)(F)F)C(F)(F)F)OC(C)=O)c(C)c1.

What is the InChIKey of [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate?

The InChIKey is BDHUHUADLVJQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6O3/c1-7-27(8-2,23-12-14-25(37)19(4)16-23)22-11-9-21(18(3)15-22)10-13-24(38-20(5)36)17-26(6,28(30,31)32)29(33,34)35/h9,11-12,14-16,24,37H,7-8,17H2,1-6H3.

What are the key properties of [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate?

[6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate has a molecular weight of 542.56 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate is sourced from PubChem (CID 143106916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).