2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile

C33H40F6N2O13 — CID 159845076

IUPAC2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCC(O)COc1ccccc1C#N
InChIInChI=1S/C33H40F6N2O13/c34-31(35,21-47-10-9-46-13-25(42)14-48-16-27(44)19-51-29-7-3-1-5-23(29)11-40)53-33(38,39)54-32(36,37)22-50-18-26(43)15-49-17-28(45)20-52-30-8-4-2-6-24(30)12-41/h1-8,25-28,42-45H,9-10,13-22H2
InChIKeyNPEQKHDEOANEGJ-UHFFFAOYSA-N
MW786.67 g/mol
LogP2.18
Rot. Bonds29

About 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile

2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile (PubChem CID 159845076) has the molecular formula C33H40F6N2O13 and a molecular weight of 786.67 g/mol. Its IUPAC name is 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile
PubChem CID159845076
Molecular FormulaC33H40F6N2O13
Molecular Weight786.67 g/mol
Exact Mass786.24
IUPAC Name2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCC(O)COc1ccccc1C#N
InChIInChI=1S/C33H40F6N2O13/c34-31(35,21-47-10-9-46-13-25(42)14-48-16-27(44)19-51-29-7-3-1-5-23(29)11-40)53-33(38,39)54-32(36,37)22-50-18-26(43)15-49-17-28(45)20-52-30-8-4-2-6-24(30)12-41/h1-8,25-28,42-45H,9-10,13-22H2
InChIKeyNPEQKHDEOANEGJ-UHFFFAOYSA-N
XLogP2.18
TPSA211.57 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.67
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile (CID 159845076) is 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile is N#Cc1ccccc1OCC(O)COCC(O)COCCOCC(F)(F)OC(F)(F)OC(F)(F)COCC(O)COCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile?
The InChIKey is NPEQKHDEOANEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F6N2O13/c34-31(35,21-47-10-9-46-13-25(42)14-48-16-27(44)19-51-29-7-3-1-5-23(29)11-40)53-33(38,39)54-32(36,37)22-50-18-26(43)15-49-17-28(45)20-52-30-8-4-2-6-24(30)12-41/h1-8,25-28,42-45H,9-10,13-22H2.
What are the key properties of 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile?
2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile has a molecular weight of 786.67 g/mol, XLogP of 2.18, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 159845076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).