tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate

C22H24N2O8 — CID 4086243

IUPACtetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
SMILESCCOC(=O)c1nc(C(=O)OCC)c(C(=O)OCC)c(-c2ccncc2)c1C(=O)OCC
InChIInChI=1S/C22H24N2O8/c1-5-29-19(25)15-14(13-9-11-23-12-10-13)16(20(26)30-6-2)18(22(28)32-8-4)24-17(15)21(27)31-7-3/h9-12H,5-8H2,1-4H3
InChIKeyGWDJLNHAQGZTDN-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.85
Rot. Bonds9

About tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate

tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate (PubChem CID 4086243) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
PubChem CID4086243
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Nametetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
SMILESCCOC(=O)c1nc(C(=O)OCC)c(C(=O)OCC)c(-c2ccncc2)c1C(=O)OCC
InChIInChI=1S/C22H24N2O8/c1-5-29-19(25)15-14(13-9-11-23-12-10-13)16(20(26)30-6-2)18(22(28)32-8-4)24-17(15)21(27)31-7-3/h9-12H,5-8H2,1-4H3
InChIKeyGWDJLNHAQGZTDN-UHFFFAOYSA-N
XLogP2.85
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
ethyl 2-fluoro-3,6-dipyridin-4-ylbenzoate
CID 46317978
ethyl 3,6-dipyridin-4-ylpyridine-2-carboxylate
CID 46317820
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
ethyl 4-methyl-2-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 134861602
ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate
CID 70675449
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
CID 46317836
ethyl 2-amino-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
CID 139906318
ethyl 3-formyl-2-pyridin-4-ylindolizine-1-carboxylate
CID 4564483
ethyl 5-bromo-1-methyl-3-(4-methylphenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988502
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740

Frequently Asked Questions

What is the IUPAC name of tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate?
The IUPAC name of tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate (CID 4086243) is tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate is CCOC(=O)c1nc(C(=O)OCC)c(C(=O)OCC)c(-c2ccncc2)c1C(=O)OCC.
What is the InChIKey of tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate?
The InChIKey is GWDJLNHAQGZTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-5-29-19(25)15-14(13-9-11-23-12-10-13)16(20(26)30-6-2)18(22(28)32-8-4)24-17(15)21(27)31-7-3/h9-12H,5-8H2,1-4H3.
What are the key properties of tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate?
tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate has a molecular weight of 444.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 4086243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).