2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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

C46H74F12N2O21 — CID 157073552

About 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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

2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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 157073552) has the molecular formula C46H74F12N2O21 and a molecular weight of 1219.07 g/mol. Its IUPAC name is 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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: 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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: 157073552
• Molecular Formula: C46H74F12N2O21
• Molecular Weight: 1219.07 g/mol
• Exact Mass: 1218.46
• IUPAC Name: 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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(C#N)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.C=CCOCC(O)COCC(O)COCC(F)(F)COCC(F)(F)COCC(F)(F)COCC(O)COCCC#N
• InChI: InChI=1S/C24H39F6NO10.C22H35F6NO11/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;1-2-4-33-9-17(8-29)10-37-13-18(31)12-35-6-7-36-15-20(23,24)39-22(27,28)40-21(25,26)16-38-14-19(32)11-34-5-3-30/h2,19-21,32-34H,1,3,5-18H2;2,17-19,30-32H,1,3-7,9-16H2
• InChIKey: ACRZMTCXQVHWSA-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 307.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 55
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.07
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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 157073552) is 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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(C#N)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.C=CCOCC(O)COCC(O)COCC(F)(F)COCC(F)(F)COCC(F)(F)COCC(O)COCCC#N.

What is the InChIKey of 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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 ACRZMTCXQVHWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F6NO10.C22H35F6NO11/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;1-2-4-33-9-17(8-29)10-37-13-18(31)12-35-6-7-36-15-20(23,24)39-22(27,28)40-21(25,26)16-38-14-19(32)11-34-5-3-30/h2,19-21,32-34H,1,3,5-18H2;2,17-19,30-32H,1,3-7,9-16H2.

What are the key properties of 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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?

2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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 1219.07 g/mol, XLogP of 2.09, 55 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[2-[[1,1-difluoro-2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile;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 157073552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).