[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate

C35H43F3N2O4 — CID 139608280

About [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate

[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate (PubChem CID 139608280) has the molecular formula C35H43F3N2O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate
• PubChem CID: 139608280
• Molecular Formula: C35H43F3N2O4
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.32
• IUPAC Name: [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate
• SMILES: CCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)c(C)c3)cc2)nc1
• InChI: InChI=1S/C35H43F3N2O4/c1-4-6-8-10-11-12-14-26-23-39-32(40-24-26)27-16-18-28(19-17-27)33(41)43-29-20-21-30(25(3)22-29)34(42)44-31(35(36,37)38)15-13-9-7-5-2/h16-24,31H,4-15H2,1-3H3/t31-/m1/s1
• InChIKey: SECZUPOCXQAVAS-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-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate?

The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate (CID 139608280) is [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate.

What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate?

The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate is CCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)c(C)c3)cc2)nc1.

What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate?

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

What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate?

[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate 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-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate is sourced from PubChem (CID 139608280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).