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

C19H29F4NO10 — CID 158000131

IUPAC[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate
SMILESC=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COC(=O)CC#N
InChIInChI=1S/C19H29F4NO10/c1-2-5-28-8-15(25)10-31-12-18(20,21)34-19(22,23)13-32-14-30-7-6-29-9-16(26)11-33-17(27)3-4-24/h2,15-16,25-26H,1,3,5-14H2
InChIKeyFDQAXJSOQXBSBO-UHFFFAOYSA-N
MW507.43 g/mol
LogP0.59
Rot. Bonds22

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

[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate (PubChem CID 158000131) has the molecular formula C19H29F4NO10 and a molecular weight of 507.43 g/mol. Its IUPAC name is [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate.

Molecular Properties

Compound Name[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate
PubChem CID158000131
Molecular FormulaC19H29F4NO10
Molecular Weight507.43 g/mol
Exact Mass507.17
IUPAC Name[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate
SMILESC=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COC(=O)CC#N
InChIInChI=1S/C19H29F4NO10/c1-2-5-28-8-15(25)10-31-12-18(20,21)34-19(22,23)13-32-14-30-7-6-29-9-16(26)11-33-17(27)3-4-24/h2,15-16,25-26H,1,3,5-14H2
InChIKeyFDQAXJSOQXBSBO-UHFFFAOYSA-N
XLogP0.59
TPSA145.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Related Compounds

4-[3-[2-[[1,1-Difluoro-2-[2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]butanenitrile
CID 157564823
2-[[3-[2-[2-[(1,1-Difluoro-2-hydroxyethoxy)-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]methyl]-3-prop-2-enoxypropanenitrile
CID 157642672
3-[3-[2-[[2-[1,1-Difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]pentanedinitrile
CID 157734701
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
4-[3-[3-[2-[[1,1-Difluoro-2-[2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]butanenitrile
CID 160382592
3-[3-[2-[[1,1-Difluoro-2-[2-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]ethoxy]ethoxy]-difluoromethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]propanenitrile
CID 161580628
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
3-[4-[2-[[2-[1,1-Difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-hydroxybutoxy]propanenitrile
CID 162245728
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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate?
The IUPAC name of [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate (CID 158000131) is [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate.
What is the SMILES notation for [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate?
The canonical SMILES for [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate is C=CCOCC(O)COCC(F)(F)OC(F)(F)COCOCCOCC(O)COC(=O)CC#N.
What is the InChIKey of [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate?
The InChIKey is FDQAXJSOQXBSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F4NO10/c1-2-5-28-8-15(25)10-31-12-18(20,21)34-19(22,23)13-32-14-30-7-6-29-9-16(26)11-33-17(27)3-4-24/h2,15-16,25-26H,1,3,5-14H2.
What are the key properties of [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate?
[3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate has a molecular weight of 507.43 g/mol, XLogP of 0.59, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-[1,1-difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropyl] 2-cyanoacetate is sourced from PubChem (CID 158000131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).