[(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate

C35H43F3N2O4 — CID 139608281

About [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate

[(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate (PubChem CID 139608281) has the molecular formula C35H43F3N2O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate
• PubChem CID: 139608281
• Molecular Formula: C35H43F3N2O4
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.32
• IUPAC Name: [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate
• SMILES: CCCCCCCC[C@@H](OC(=O)c1ccc(OC(=O)c2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1C)C(F)(F)F
• InChI: InChI=1S/C35H43F3N2O4/c1-4-6-8-10-11-13-15-31(35(36,37)38)44-34(42)30-21-20-29(22-25(30)3)43-33(41)28-18-16-27(17-19-28)32-39-23-26(24-40-32)14-12-9-7-5-2/h16-24,31H,4-15H2,1-3H3/t31-/m1/s1
• InChIKey: KOJYHOSKAWHDHZ-WJOKGBTCSA-N
• XLogP: 9.63
• TPSA: 78.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate?

The IUPAC name of [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate (CID 139608281) is [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate.

What is the SMILES notation for [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate?

The canonical SMILES for [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate is CCCCCCCC[C@@H](OC(=O)c1ccc(OC(=O)c2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1C)C(F)(F)F.

What is the InChIKey of [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate?

The InChIKey is KOJYHOSKAWHDHZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H43F3N2O4/c1-4-6-8-10-11-13-15-31(35(36,37)38)44-34(42)30-21-20-29(22-25(30)3)43-33(41)28-18-16-27(17-19-28)32-39-23-26(24-40-32)14-12-9-7-5-2/h16-24,31H,4-15H2,1-3H3/t31-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate?

[(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate has a molecular weight of 612.73 g/mol, XLogP of 9.63, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate is sourced from PubChem (CID 139608281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).