4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol

C27H40F8O12 — CID 163916006

About 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol

4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol (PubChem CID 163916006) has the molecular formula C27H40F8O12 and a molecular weight of 708.59 g/mol. Its IUPAC name is 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol.

Molecular Properties

• Compound Name: 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol
• PubChem CID: 163916006
• Molecular Formula: C27H40F8O12
• Molecular Weight: 708.59 g/mol
• Exact Mass: 708.24
• IUPAC Name: 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol
• SMILES: Cc1ccc(OCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCC(F)(F)CCO)cc1
• InChI: InChI=1S/C27H40F8O12/c1-19-2-4-23(5-3-19)45-15-22(39)12-42-11-20(37)10-40-8-9-41-17-25(30,31)46-27(34,35)47-26(32,33)18-44-14-21(38)13-43-16-24(28,29)6-7-36/h2-5,20-22,36-39H,6-18H2,1H3
• InChIKey: DEPQNSKHTKUULY-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 154.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.59
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol?

The IUPAC name of 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol (CID 163916006) is 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol.

What is the SMILES notation for 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol?

The canonical SMILES for 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol is Cc1ccc(OCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCC(F)(F)CCO)cc1.

What is the InChIKey of 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol?

The InChIKey is DEPQNSKHTKUULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F8O12/c1-19-2-4-23(5-3-19)45-15-22(39)12-42-11-20(37)10-40-8-9-41-17-25(30,31)46-27(34,35)47-26(32,33)18-44-14-21(38)13-43-16-24(28,29)6-7-36/h2-5,20-22,36-39H,6-18H2,1H3.

What are the key properties of 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol?

4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol has a molecular weight of 708.59 g/mol, XLogP of 2.33, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[[1,1-difluoro-2-[2-[2-hydroxy-3-[2-hydroxy-3-(4-methylphenoxy)propoxy]propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-3,3-difluorobutan-1-ol is sourced from PubChem (CID 163916006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).