4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol

C37H36F6O4 — CID 134277315

About 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol

4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol (PubChem CID 134277315) has the molecular formula C37H36F6O4 and a molecular weight of 658.68 g/mol. Its IUPAC name is 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol.

Molecular Properties

• Compound Name: 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol
• PubChem CID: 134277315
• Molecular Formula: C37H36F6O4
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.25
• IUPAC Name: 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol
• SMILES: C=CC(CCCCOc1ccc(-c2ccc(O)c(F)c2F)c(F)c1)CCCCOc1ccc(-c2ccc(OCC)c(F)c2F)c(F)c1
• InChI: InChI=1S/C37H36F6O4/c1-3-23(9-5-7-19-46-24-11-13-26(30(38)21-24)28-15-17-32(44)36(42)34(28)40)10-6-8-20-47-25-12-14-27(31(39)22-25)29-16-18-33(45-4-2)37(43)35(29)41/h3,11-18,21-23,44H,1,4-10,19-20H2,2H3
• InChIKey: NTLJMLGAAKYGJH-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol?

The IUPAC name of 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol (CID 134277315) is 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol.

What is the SMILES notation for 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol?

The canonical SMILES for 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol is C=CC(CCCCOc1ccc(-c2ccc(O)c(F)c2F)c(F)c1)CCCCOc1ccc(-c2ccc(OCC)c(F)c2F)c(F)c1.

What is the InChIKey of 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol?

The InChIKey is NTLJMLGAAKYGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6O4/c1-3-23(9-5-7-19-46-24-11-13-26(30(38)21-24)28-15-17-32(44)36(42)34(28)40)10-6-8-20-47-25-12-14-27(31(39)22-25)29-16-18-33(45-4-2)37(43)35(29)41/h3,11-18,21-23,44H,1,4-10,19-20H2,2H3.

What are the key properties of 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol?

4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol has a molecular weight of 658.68 g/mol, XLogP of 10.56, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol is sourced from PubChem (CID 134277315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).