1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate

C25H27F5O4 — CID 91732168

About 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate

1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate (PubChem CID 91732168) has the molecular formula C25H27F5O4 and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate
• PubChem CID: 91732168
• Molecular Formula: C25H27F5O4
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.18
• IUPAC Name: 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate
• SMILES: CCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C25H27F5O4/c1-3-4-5-6-7-8-9-14-33-24(31)16-10-12-17(13-11-16)25(32)34-15(2)18-19(26)21(28)23(30)22(29)20(18)27/h10-13,15H,3-9,14H2,1-2H3
• InChIKey: ZOUJPPXNBAMFKD-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate?

The IUPAC name of 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate (CID 91732168) is 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate.

What is the SMILES notation for 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate?

The canonical SMILES for 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate is CCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate?

The InChIKey is ZOUJPPXNBAMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5O4/c1-3-4-5-6-7-8-9-14-33-24(31)16-10-12-17(13-11-16)25(32)34-15(2)18-19(26)21(28)23(30)22(29)20(18)27/h10-13,15H,3-9,14H2,1-2H3.

What are the key properties of 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate?

1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate has a molecular weight of 486.48 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 91732168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).