dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate

C22H26F3NO6 — CID 13123

IUPACdimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCOCCOC(c1ccccc1)c1ccccc1C(F)(F)F.O=C([O-])C(=O)O
InChIInChI=1S/C20H24F3NO2.C2H2O4/c1-24(2)12-13-25-14-15-26-19(16-8-4-3-5-9-16)17-10-6-7-11-18(17)20(21,22)23;3-1(4)2(5)6/h3-11,19H,12-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCSDQSEVMIRYODQ-UHFFFAOYSA-N
MW457.45 g/mol
LogP0.79
Rot. Bonds9

About dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate

dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 13123) has the molecular formula C22H26F3NO6 and a molecular weight of 457.45 g/mol. Its IUPAC name is dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Namedimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID13123
Molecular FormulaC22H26F3NO6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC Namedimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCOCCOC(c1ccccc1)c1ccccc1C(F)(F)F.O=C([O-])C(=O)O
InChIInChI=1S/C20H24F3NO2.C2H2O4/c1-24(2)12-13-25-14-15-26-19(16-8-4-3-5-9-16)17-10-6-7-11-18(17)20(21,22)23;3-1(4)2(5)6/h3-11,19H,12-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCSDQSEVMIRYODQ-UHFFFAOYSA-N
XLogP0.79
TPSA100.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate (CID 13123) is dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate is C[NH+](C)CCOCCOC(c1ccccc1)c1ccccc1C(F)(F)F.O=C([O-])C(=O)O.
What is the InChIKey of dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is CSDQSEVMIRYODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO2.C2H2O4/c1-24(2)12-13-25-14-15-26-19(16-8-4-3-5-9-16)17-10-6-7-11-18(17)20(21,22)23;3-1(4)2(5)6/h3-11,19H,12-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate?
dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 457.45 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[2-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]ethoxy]ethyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 13123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).