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

C22H35F6NO11 — CID 157073553

IUPAC2-[[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
SMILESC=CCOCC(C#N)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
InChIInChI=1S/C22H35F6NO11/c1-2-4-33-9-17(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/h2,17-19,30-32H,1,3-7,9-16H2
InChIKeyWPXDUHFXONUPHM-UHFFFAOYSA-N
MW603.51 g/mol
LogP0.89
Rot. Bonds27

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

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 (PubChem CID 157073553) has the molecular formula C22H35F6NO11 and a molecular weight of 603.51 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.

Molecular Properties

Compound Name2-[[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
PubChem CID157073553
Molecular FormulaC22H35F6NO11
Molecular Weight603.51 g/mol
Exact Mass603.21
IUPAC Name2-[[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
SMILESC=CCOCC(C#N)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO
InChIInChI=1S/C22H35F6NO11/c1-2-4-33-9-17(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/h2,17-19,30-32H,1,3-7,9-16H2
InChIKeyWPXDUHFXONUPHM-UHFFFAOYSA-N
XLogP0.89
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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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?
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 (CID 157073553) 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.
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?
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 is C=CCOCC(C#N)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCCO.
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?
The InChIKey is WPXDUHFXONUPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F6NO11/c1-2-4-33-9-17(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/h2,17-19,30-32H,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?
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 has a molecular weight of 603.51 g/mol, XLogP of 0.89, 27 rotatable bonds, 3 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 157073553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).