[2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate

C18H26F7O7P3 — CID 138628594

IUPAC[2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(P)OC(F)(F)[C@](C)(F)OC(C)(F)[C@](F)(P)OC(F)(P)COC(=O)C(=C)C
InChIInChI=1S/C18H26F7O7P3/c1-9(2)11(26)28-7-15(21,33)31-17(23,24)13(5,19)30-14(6,20)18(25,35)32-16(22,34)8-29-12(27)10(3)4/h1,3,7-8,33-35H2,2,4-6H3/t13-,14?,15?,16?,18-/m1/s1
InChIKeyBUAVGFGXZIKMKH-KDXKKIJWSA-N
MW580.31 g/mol
LogP4.73
Rot. Bonds14

About [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate

[2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate (PubChem CID 138628594) has the molecular formula C18H26F7O7P3 and a molecular weight of 580.31 g/mol. Its IUPAC name is [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate
PubChem CID138628594
Molecular FormulaC18H26F7O7P3
Molecular Weight580.31 g/mol
Exact Mass580.08
IUPAC Name[2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(P)OC(F)(F)[C@](C)(F)OC(C)(F)[C@](F)(P)OC(F)(P)COC(=O)C(=C)C
InChIInChI=1S/C18H26F7O7P3/c1-9(2)11(26)28-7-15(21,33)31-17(23,24)13(5,19)30-14(6,20)18(25,35)32-16(22,34)8-29-12(27)10(3)4/h1,3,7-8,33-35H2,2,4-6H3/t13-,14?,15?,16?,18-/m1/s1
InChIKeyBUAVGFGXZIKMKH-KDXKKIJWSA-N
XLogP4.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.31
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
[2,2,3,3-tetrafluoro-3-[1,1,2,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoro-2-methoxyethoxy)propoxy]propyl] 2-methylprop-2-enoate
CID 161443281
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-prop-1-en-2-yloxydodecyl) 2-methylprop-2-enoate
CID 138628171
[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
CID 87146200
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
[2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-methoxyethoxy)ethyl] 2-methylprop-2-enoate;1,2,4-tris(1,1-difluoroethyl)-5-ethyl-1,2,3,3,4,5,6,6-octafluorocyclohexane
CID 91422677
[2-[[2-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylpropanoate
CID 58536590
[2-hydroxy-2-(1,2,2,2-tetrafluoroethoxy)propyl] 2-methylprop-2-enoate
CID 91567878
[2-methyl-2-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl] 2-methylprop-2-enoate
CID 87415315
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
(dimethylamino)methyl 2-methylprop-2-enoate;2,2-dimethylpropyl 2-methylprop-2-enoate;methane
CID 159914915

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate (CID 138628594) is [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(P)OC(F)(F)[C@](C)(F)OC(C)(F)[C@](F)(P)OC(F)(P)COC(=O)C(=C)C.
What is the InChIKey of [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate?
The InChIKey is BUAVGFGXZIKMKH-KDXKKIJWSA-N. The full InChI is InChI=1S/C18H26F7O7P3/c1-9(2)11(26)28-7-15(21,33)31-17(23,24)13(5,19)30-14(6,20)18(25,35)32-16(22,34)8-29-12(27)10(3)4/h1,3,7-8,33-35H2,2,4-6H3/t13-,14?,15?,16?,18-/m1/s1.
What are the key properties of [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate?
[2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate has a molecular weight of 580.31 g/mol, XLogP of 4.73, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[(1S)-1,2-difluoro-1-[1-fluoro-2-(2-methylprop-2-enoyloxy)-1-phosphanylethoxy]-1-phosphanylpropan-2-yl]oxy-1,1,2-trifluoropropoxy]-2-fluoro-2-phosphanylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138628594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).