3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile

C24H39F6NO10 — CID 157073554

About 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile

3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile (PubChem CID 157073554) has the molecular formula C24H39F6NO10 and a molecular weight of 615.56 g/mol. Its IUPAC name is 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile
• PubChem CID: 157073554
• Molecular Formula: C24H39F6NO10
• Molecular Weight: 615.56 g/mol
• Exact Mass: 615.25
• IUPAC Name: 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile
• SMILES: C=CCOCC(O)COCC(O)COCC(F)(F)COCC(F)(F)COCC(F)(F)COCC(O)COCCC#N
• InChI: InChI=1S/C24H39F6NO10/c1-2-5-35-7-19(32)9-37-10-21(34)12-39-14-23(27,28)16-41-18-24(29,30)17-40-15-22(25,26)13-38-11-20(33)8-36-6-3-4-31/h2,19-21,32-34H,1,3,5-18H2
• InChIKey: UZJWYKXPJJLXIF-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 149.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile?

The IUPAC name of 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile (CID 157073554) is 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile.

What is the SMILES notation for 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile?

The canonical SMILES for 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile is C=CCOCC(O)COCC(O)COCC(F)(F)COCC(F)(F)COCC(F)(F)COCC(O)COCCC#N.

What is the InChIKey of 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile?

The InChIKey is UZJWYKXPJJLXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F6NO10/c1-2-5-35-7-19(32)9-37-10-21(34)12-39-14-23(27,28)16-41-18-24(29,30)17-40-15-22(25,26)13-38-11-20(33)8-36-6-3-4-31/h2,19-21,32-34H,1,3,5-18H2.

What are the key properties of 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile?

3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile has a molecular weight of 615.56 g/mol, XLogP of 1.19, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-[2,2-difluoro-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propoxy]-2,2-difluoropropoxy]-2,2-difluoropropoxy]-2-hydroxypropoxy]propanenitrile is sourced from PubChem (CID 157073554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).