[2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate

C26H23F16O11P — CID 176728156

IUPAC[2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CCOP(=O)(OCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)C=C)c1ccccc1
InChIInChI=1S/C26H23F16O11P/c1-3-17(43)46-14-21(31,32)52-25(39,40)23(35,36)50-19(27,28)10-12-48-54(45,16-8-6-5-7-9-16)49-13-11-20(29,30)51-24(37,38)26(41,42)53-22(33,34)15-47-18(44)4-2/h3-9H,1-2,10-15H2
InChIKeyKTSSFDWRWGSVNG-UHFFFAOYSA-N
MW846.40 g/mol
LogP7.59
Rot. Bonds25

About [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate

[2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate (PubChem CID 176728156) has the molecular formula C26H23F16O11P and a molecular weight of 846.40 g/mol. Its IUPAC name is [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
PubChem CID176728156
Molecular FormulaC26H23F16O11P
Molecular Weight846.40 g/mol
Exact Mass846.07
IUPAC Name[2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CCOP(=O)(OCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)C=C)c1ccccc1
InChIInChI=1S/C26H23F16O11P/c1-3-17(43)46-14-21(31,32)52-25(39,40)23(35,36)50-19(27,28)10-12-48-54(45,16-8-6-5-7-9-16)49-13-11-20(29,30)51-24(37,38)26(41,42)53-22(33,34)15-47-18(44)4-2/h3-9H,1-2,10-15H2
InChIKeyKTSSFDWRWGSVNG-UHFFFAOYSA-N
XLogP7.59
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.40
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate with MolForge

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Related Compounds

[2-[2-[(1,1-difluoro-2-prop-2-enoyloxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 87065443
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
CID 140957950
CID 58536587
CID 58536587
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
dipropoxyphosphorylbenzene
CID 11736632
[2,2,3,3-tetrafluoro-3-[2-fluoro-2,3-bis(1,1,2,2-tetrafluoro-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate
CID 58122137
[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478
3-[3-hydroxypropoxy(phenyl)phosphoryl]oxypropan-1-ol
CID 134483895
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
CID 67725211
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
4-diphenoxyphosphoryloxybutyl prop-2-enoate
CID 164524984

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate?
The IUPAC name of [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate (CID 176728156) is [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate.
What is the SMILES notation for [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate?
The canonical SMILES for [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate is C=CC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CCOP(=O)(OCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)C=C)c1ccccc1.
What is the InChIKey of [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate?
The InChIKey is KTSSFDWRWGSVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F16O11P/c1-3-17(43)46-14-21(31,32)52-25(39,40)23(35,36)50-19(27,28)10-12-48-54(45,16-8-6-5-7-9-16)49-13-11-20(29,30)51-24(37,38)26(41,42)53-22(33,34)15-47-18(44)4-2/h3-9H,1-2,10-15H2.
What are the key properties of [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate?
[2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate has a molecular weight of 846.40 g/mol, XLogP of 7.59, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-[[3-[2-(1,1-difluoro-2-prop-2-enoyloxyethoxy)-1,1,2,2-tetrafluoroethoxy]-3,3-difluoropropoxy]-phenylphosphoryl]oxy-1,1-difluoropropoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate is sourced from PubChem (CID 176728156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).