calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)

C26H14CaF6N2O6 — CID 24841933

IUPACcalcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)
SMILESO=C([O-])c1ccc(Oc2ccccc2C(F)(F)F)cn1.O=C([O-])c1ccc(Oc2ccccc2C(F)(F)F)cn1.[Ca+2]
InChIInChI=1S/2C13H8F3NO3.Ca/c2*14-13(15,16)9-3-1-2-4-11(9)20-8-5-6-10(12(18)19)17-7-8;/h2*1-7H,(H,18,19);/q;;+2/p-2
InChIKeyUZZZECCWHIJPPX-UHFFFAOYSA-L
MW604.47 g/mol
LogP4.13
Rot. Bonds6

About calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)

calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate) (PubChem CID 24841933) has the molecular formula C26H14CaF6N2O6 and a molecular weight of 604.47 g/mol. Its IUPAC name is calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate).

Molecular Properties

Compound Namecalcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)
PubChem CID24841933
Molecular FormulaC26H14CaF6N2O6
Molecular Weight604.47 g/mol
Exact Mass604.04
IUPAC Namecalcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)
SMILESO=C([O-])c1ccc(Oc2ccccc2C(F)(F)F)cn1.O=C([O-])c1ccc(Oc2ccccc2C(F)(F)F)cn1.[Ca+2]
InChIInChI=1S/2C13H8F3NO3.Ca/c2*14-13(15,16)9-3-1-2-4-11(9)20-8-5-6-10(12(18)19)17-7-8;/h2*1-7H,(H,18,19);/q;;+2/p-2
InChIKeyUZZZECCWHIJPPX-UHFFFAOYSA-L
XLogP4.13
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)?
The IUPAC name of calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate) (CID 24841933) is calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate).
What is the SMILES notation for calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)?
The canonical SMILES for calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate) is O=C([O-])c1ccc(Oc2ccccc2C(F)(F)F)cn1.O=C([O-])c1ccc(Oc2ccccc2C(F)(F)F)cn1.[Ca+2].
What is the InChIKey of calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)?
The InChIKey is UZZZECCWHIJPPX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H8F3NO3.Ca/c2*14-13(15,16)9-3-1-2-4-11(9)20-8-5-6-10(12(18)19)17-7-8;/h2*1-7H,(H,18,19);/q;;+2/p-2.
What are the key properties of calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate)?
calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate) has a molecular weight of 604.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate) is sourced from PubChem (CID 24841933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).