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

C20H33F4NO9 — CID 162093894

IUPAC3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]butanenitrile
SMILESC=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COC(C)CC#N
InChIInChI=1S/C20H33F4NO9/c1-3-6-28-9-17(26)11-31-13-19(21,22)34-20(23,24)14-32-15-30-8-7-29-10-18(27)12-33-16(2)4-5-25/h3,16-18,26-27H,1,4,6-15H2,2H3
InChIKeyZDZFCCOHADYQHE-UHFFFAOYSA-N
MW507.47 g/mol
LogP1.46
Rot. Bonds23

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

3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]butanenitrile (PubChem CID 162093894) has the molecular formula C20H33F4NO9 and a molecular weight of 507.47 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]butanenitrile.

Molecular Properties

Compound Name3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]butanenitrile
PubChem CID162093894
Molecular FormulaC20H33F4NO9
Molecular Weight507.47 g/mol
Exact Mass507.21
IUPAC Name3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]butanenitrile
SMILESC=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COC(C)CC#N
InChIInChI=1S/C20H33F4NO9/c1-3-6-28-9-17(26)11-31-13-19(21,22)34-20(23,24)14-32-15-30-8-7-29-10-18(27)12-33-16(2)4-5-25/h3,16-18,26-27H,1,4,6-15H2,2H3
InChIKeyZDZFCCOHADYQHE-UHFFFAOYSA-N
XLogP1.46
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]butanenitrile?
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]butanenitrile (CID 162093894) is 3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]butanenitrile.
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]butanenitrile?
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]butanenitrile is C=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COC(C)CC#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]butanenitrile?
The InChIKey is ZDZFCCOHADYQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F4NO9/c1-3-6-28-9-17(26)11-31-13-19(21,22)34-20(23,24)14-32-15-30-8-7-29-10-18(27)12-33-16(2)4-5-25/h3,16-18,26-27H,1,4,6-15H2,2H3.
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]butanenitrile?
3-[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]butanenitrile has a molecular weight of 507.47 g/mol, XLogP of 1.46, 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]butanenitrile is sourced from PubChem (CID 162093894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).