[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C24H7F28NO7 — CID 614667

IUPAC[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H7F28NO7/c25-13(26,17(33,34)21(41,42)43)9(54)53-4-8(60-12(57)16(31,32)20(39,40)24(50,51)52)5-1-2-6(58-10(55)14(27,28)18(35,36)22(44,45)46)7(3-5)59-11(56)15(29,30)19(37,38)23(47,48)49/h1-3,8H,4H2,(H,53,54)
InChIKeyPTUMFNBPUBXXNH-UHFFFAOYSA-N
MW953.26 g/mol
LogP8.53
Rot. Bonds14

About [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 614667) has the molecular formula C24H7F28NO7 and a molecular weight of 953.26 g/mol. Its IUPAC name is [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID614667
Molecular FormulaC24H7F28NO7
Molecular Weight953.26 g/mol
Exact Mass952.98
IUPAC Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H7F28NO7/c25-13(26,17(33,34)21(41,42)43)9(54)53-4-8(60-12(57)16(31,32)20(39,40)24(50,51)52)5-1-2-6(58-10(55)14(27,28)18(35,36)22(44,45)46)7(3-5)59-11(56)15(29,30)19(37,38)23(47,48)49/h1-3,8H,4H2,(H,53,54)
InChIKeyPTUMFNBPUBXXNH-UHFFFAOYSA-N
XLogP8.53
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.26
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 614667) is [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is PTUMFNBPUBXXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7F28NO7/c25-13(26,17(33,34)21(41,42)43)9(54)53-4-8(60-12(57)16(31,32)20(39,40)24(50,51)52)5-1-2-6(58-10(55)14(27,28)18(35,36)22(44,45)46)7(3-5)59-11(56)15(29,30)19(37,38)23(47,48)49/h1-3,8H,4H2,(H,53,54).
What are the key properties of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 953.26 g/mol, XLogP of 8.53, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 614667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).