5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane

C37H48F6O3 — CID 134273710

About 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane

5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane (PubChem CID 134273710) has the molecular formula C37H48F6O3 and a molecular weight of 654.78 g/mol. Its IUPAC name is 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane.

Molecular Properties

• Compound Name: 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane
• PubChem CID: 134273710
• Molecular Formula: C37H48F6O3
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.35
• IUPAC Name: 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane
• SMILES: CCOc1ccc(C2CCC(CCCCCC(CCCCCC3CCC(c4ccc(C)c(F)c4F)OC3)=C(F)F)CO2)c(F)c1F
• InChI: InChI=1S/C37H48F6O3/c1-3-44-32-21-18-29(35(40)36(32)41)31-20-16-26(23-46-31)11-7-5-9-13-27(37(42)43)12-8-4-6-10-25-15-19-30(45-22-25)28-17-14-24(2)33(38)34(28)39/h14,17-18,21,25-26,30-31H,3-13,15-16,19-20,22-23H2,1-2H3
• InChIKey: AWKWGBDDQMNXQU-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane?

The IUPAC name of 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane (CID 134273710) is 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane.

What is the SMILES notation for 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane?

The canonical SMILES for 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane is CCOc1ccc(C2CCC(CCCCCC(CCCCCC3CCC(c4ccc(C)c(F)c4F)OC3)=C(F)F)CO2)c(F)c1F.

What is the InChIKey of 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane?

The InChIKey is AWKWGBDDQMNXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F6O3/c1-3-44-32-21-18-29(35(40)36(32)41)31-20-16-26(23-46-31)11-7-5-9-13-27(37(42)43)12-8-4-6-10-25-15-19-30(45-22-25)28-17-14-24(2)33(38)34(28)39/h14,17-18,21,25-26,30-31H,3-13,15-16,19-20,22-23H2,1-2H3.

What are the key properties of 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane?

5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane has a molecular weight of 654.78 g/mol, XLogP of 11.64, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(difluoromethylidene)-11-[6-(2,3-difluoro-4-methylphenyl)oxan-3-yl]undecyl]-2-(4-ethoxy-2,3-difluorophenyl)oxane is sourced from PubChem (CID 134273710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).