3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile

C19H31F4NO9 — CID 158041040

About 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile

3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile (PubChem CID 158041040) has the molecular formula C19H31F4NO9 and a molecular weight of 493.45 g/mol. Its IUPAC name is 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile
• PubChem CID: 158041040
• Molecular Formula: C19H31F4NO9
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.19
• IUPAC Name: 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile
• SMILES: C=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCC#N
• InChI: InChI=1S/C19H31F4NO9/c1-2-5-27-9-17(26)12-31-13-18(20,21)33-19(22,23)14-32-15-30-8-7-29-11-16(25)10-28-6-3-4-24/h2,16-17,25-26H,1,3,5-15H2
• InChIKey: FIIWLFFQWMZXFP-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile?

The IUPAC name of 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile (CID 158041040) is 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile.

What is the SMILES notation for 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile?

The canonical SMILES for 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile is C=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COCCC#N.

What is the InChIKey of 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile?

The InChIKey is FIIWLFFQWMZXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F4NO9/c1-2-5-27-9-17(26)12-31-13-18(20,21)33-19(22,23)14-32-15-30-8-7-29-11-16(25)10-28-6-3-4-24/h2,16-17,25-26H,1,3,5-15H2.

What are the key properties of 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile?

3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile has a molecular weight of 493.45 g/mol, XLogP of 1.07, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile is sourced from PubChem (CID 158041040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).