[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C22H12F21NO6 — CID 617719

IUPAC[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1cc(C(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H12F21NO6/c1-44(11(45)14(23,24)17(29,30)20(35,36)37)6-10(50-13(47)16(27,28)19(33,34)22(41,42)43)7-3-4-8(9(5-7)48-2)49-12(46)15(25,26)18(31,32)21(38,39)40/h3-5,10H,6H2,1-2H3
InChIKeyDQVQZQMDDNPFGN-UHFFFAOYSA-N
MW785.30 g/mol
LogP7.14
Rot. Bonds12

About [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 617719) has the molecular formula C22H12F21NO6 and a molecular weight of 785.30 g/mol. Its IUPAC name is [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID617719
Molecular FormulaC22H12F21NO6
Molecular Weight785.30 g/mol
Exact Mass785.03
IUPAC Name[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1cc(C(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H12F21NO6/c1-44(11(45)14(23,24)17(29,30)20(35,36)37)6-10(50-13(47)16(27,28)19(33,34)22(41,42)43)7-3-4-8(9(5-7)48-2)49-12(46)15(25,26)18(31,32)21(38,39)40/h3-5,10H,6H2,1-2H3
InChIKeyDQVQZQMDDNPFGN-UHFFFAOYSA-N
XLogP7.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.30
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 617719) is [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is COc1cc(C(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DQVQZQMDDNPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F21NO6/c1-44(11(45)14(23,24)17(29,30)20(35,36)37)6-10(50-13(47)16(27,28)19(33,34)22(41,42)43)7-3-4-8(9(5-7)48-2)49-12(46)15(25,26)18(31,32)21(38,39)40/h3-5,10H,6H2,1-2H3.
What are the key properties of [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 785.30 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-methoxyphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 617719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).