[[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid

C21H27F2N2O11P — CID 123245400

IUPAC[[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NCCOCCOCCOCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H27F2N2O11P/c22-21(23,37(30,31)32)16-3-1-15(2-4-16)13-17(26)24-7-8-33-9-10-34-11-12-35-14-20(29)36-25-18(27)5-6-19(25)28/h1-6,27-28H,7-14H2,(H,24,26)(H2,30,31,32)
InChIKeyJKESMKHVXQYZBW-UHFFFAOYSA-N
MW552.42 g/mol
LogP0.49
Rot. Bonds16

About [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 123245400) has the molecular formula C21H27F2N2O11P and a molecular weight of 552.42 g/mol. Its IUPAC name is [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID123245400
Molecular FormulaC21H27F2N2O11P
Molecular Weight552.42 g/mol
Exact Mass552.13
IUPAC Name[[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NCCOCCOCCOCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H27F2N2O11P/c22-21(23,37(30,31)32)16-3-1-15(2-4-16)13-17(26)24-7-8-33-9-10-34-11-12-35-14-20(29)36-25-18(27)5-6-19(25)28/h1-6,27-28H,7-14H2,(H,24,26)(H2,30,31,32)
InChIKeyJKESMKHVXQYZBW-UHFFFAOYSA-N
XLogP0.49
TPSA186.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.42
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid (CID 123245400) is [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid is O=C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NCCOCCOCCOCC(=O)On1c(O)ccc1O.
What is the InChIKey of [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is JKESMKHVXQYZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N2O11P/c22-21(23,37(30,31)32)16-3-1-15(2-4-16)13-17(26)24-7-8-33-9-10-34-11-12-35-14-20(29)36-25-18(27)5-6-19(25)28/h1-6,27-28H,7-14H2,(H,24,26)(H2,30,31,32).
What are the key properties of [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 552.42 g/mol, XLogP of 0.49, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 123245400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).