[2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate

C23H11F23O7 — CID 59236827

IUPAC[2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate
SMILESO=C(C=C(F)F)OCC(COC(=O)C=C(F)F)(COC(=O)C=C(F)F)COC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H11F23O7/c24-8(25)1-11(47)50-4-16(5-51-12(48)2-9(26)27,6-52-13(49)3-10(28)29)7-53-15(19(32,33)34)14(17(30,20(35,36)37)21(38,39)40)18(31,22(41,42)43)23(44,45)46/h1-3H,4-7H2
InChIKeyMVAWGASTRJGPLL-UHFFFAOYSA-N
MW836.29 g/mol
LogP8.44
Rot. Bonds14

About [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate

[2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate (PubChem CID 59236827) has the molecular formula C23H11F23O7 and a molecular weight of 836.29 g/mol. Its IUPAC name is [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate.

Molecular Properties

Compound Name[2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate
PubChem CID59236827
Molecular FormulaC23H11F23O7
Molecular Weight836.29 g/mol
Exact Mass836.01
IUPAC Name[2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate
SMILESO=C(C=C(F)F)OCC(COC(=O)C=C(F)F)(COC(=O)C=C(F)F)COC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H11F23O7/c24-8(25)1-11(47)50-4-16(5-51-12(48)2-9(26)27,6-52-13(49)3-10(28)29)7-53-15(19(32,33)34)14(17(30,20(35,36)37)21(38,39)40)18(31,22(41,42)43)23(44,45)46/h1-3H,4-7H2
InChIKeyMVAWGASTRJGPLL-UHFFFAOYSA-N
XLogP8.44
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.29
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate?
The IUPAC name of [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate (CID 59236827) is [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate.
What is the SMILES notation for [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate?
The canonical SMILES for [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate is O=C(C=C(F)F)OCC(COC(=O)C=C(F)F)(COC(=O)C=C(F)F)COC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate?
The InChIKey is MVAWGASTRJGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F23O7/c24-8(25)1-11(47)50-4-16(5-51-12(48)2-9(26)27,6-52-13(49)3-10(28)29)7-53-15(19(32,33)34)14(17(30,20(35,36)37)21(38,39)40)18(31,22(41,42)43)23(44,45)46/h1-3H,4-7H2.
What are the key properties of [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate?
[2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate has a molecular weight of 836.29 g/mol, XLogP of 8.44, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate is sourced from PubChem (CID 59236827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).