bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate

C19H3F10NO4 — CID 10553408

IUPACbis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C19H3F10NO4/c20-6-8(22)12(26)16(13(27)9(6)23)33-18(31)4-2-1-3-5(30-4)19(32)34-17-14(28)10(24)7(21)11(25)15(17)29/h1-3H
InChIKeyNDEDHSJMFFAJLX-UHFFFAOYSA-N
MW499.22 g/mol
LogP4.91
Rot. Bonds4

About bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate

bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate (PubChem CID 10553408) has the molecular formula C19H3F10NO4 and a molecular weight of 499.22 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
PubChem CID10553408
Molecular FormulaC19H3F10NO4
Molecular Weight499.22 g/mol
Exact Mass498.99
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C19H3F10NO4/c20-6-8(22)12(26)16(13(27)9(6)23)33-18(31)4-2-1-3-5(30-4)19(32)34-17-14(28)10(24)7(21)11(25)15(17)29/h1-3H
InChIKeyNDEDHSJMFFAJLX-UHFFFAOYSA-N
XLogP4.91
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.22
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate (CID 10553408) is bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate?
The InChIKey is NDEDHSJMFFAJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H3F10NO4/c20-6-8(22)12(26)16(13(27)9(6)23)33-18(31)4-2-1-3-5(30-4)19(32)34-17-14(28)10(24)7(21)11(25)15(17)29/h1-3H.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate?
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate has a molecular weight of 499.22 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 10553408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).