1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate

C36H45F3N2O4 — CID 14745798

About 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate

1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate (PubChem CID 14745798) has the molecular formula C36H45F3N2O4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate
• PubChem CID: 14745798
• Molecular Formula: C36H45F3N2O4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.33
• IUPAC Name: 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate
• SMILES: CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1
• InChI: InChI=1S/C36H45F3N2O4/c1-3-5-7-9-10-11-12-13-15-27-25-40-33(41-26-27)28-21-23-31(24-22-28)44-34(42)29-17-19-30(20-18-29)35(43)45-32(36(37,38)39)16-14-8-6-4-2/h17-26,32H,3-16H2,1-2H3
• InChIKey: DFFGEFLSOLYGOD-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 78.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	10.10
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 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate?

The IUPAC name of 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate (CID 14745798) is 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate?

The canonical SMILES for 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate is CCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)nc1.

What is the InChIKey of 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate?

The InChIKey is DFFGEFLSOLYGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N2O4/c1-3-5-7-9-10-11-12-13-15-27-25-40-33(41-26-27)28-21-23-31(24-22-28)44-34(42)29-17-19-30(20-18-29)35(43)45-32(36(37,38)39)16-14-8-6-4-2/h17-26,32H,3-16H2,1-2H3.

What are the key properties of 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate?

1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 626.76 g/mol, XLogP of 10.10, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 14745798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).