2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane

C35H40F4O2 — CID 67732866

About 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane

2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane (PubChem CID 67732866) has the molecular formula C35H40F4O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane
• PubChem CID: 67732866
• Molecular Formula: C35H40F4O2
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane
• SMILES: C/C=C/OCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C35H40F4O2/c1-3-5-6-7-8-9-10-27-16-17-28(33(37)32(27)36)25-12-14-26(15-13-25)29-18-19-30(35(39)34(29)38)31-20-11-24(23-41-31)22-40-21-4-2/h4,12-19,21,24,31H,3,5-11,20,22-23H2,1-2H3/b21-4+
• InChIKey: KQRBNQVFECOOJT-IPBDZQFASA-N
• XLogP: 10.50
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane (CID 67732866) is 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane.

What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane?

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane is C/C=C/OCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1.

What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane?

The InChIKey is KQRBNQVFECOOJT-IPBDZQFASA-N. The full InChI is InChI=1S/C35H40F4O2/c1-3-5-6-7-8-9-10-27-16-17-28(33(37)32(27)36)25-12-14-26(15-13-25)29-18-19-30(35(39)34(29)38)31-20-11-24(23-41-31)22-40-21-4-2/h4,12-19,21,24,31H,3,5-11,20,22-23H2,1-2H3/b21-4+.

What are the key properties of 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane?

2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane has a molecular weight of 568.70 g/mol, XLogP of 10.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-5-[[(E)-prop-1-enoxy]methyl]oxane is sourced from PubChem (CID 67732866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).