diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate

C21H25NO4 — CID 118949076

IUPACdiethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(=O)OCC)n1
InChIInChI=1S/C21H25NO4/c1-6-25-19(23)17-12-15(13-18(22-17)20(24)26-7-2)14-8-10-16(11-9-14)21(3,4)5/h8-13H,6-7H2,1-5H3
InChIKeyQOBGRKYBBSHPKQ-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.40
Rot. Bonds5

About diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate

diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate (PubChem CID 118949076) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate
PubChem CID118949076
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namediethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(=O)OCC)n1
InChIInChI=1S/C21H25NO4/c1-6-25-19(23)17-12-15(13-18(22-17)20(24)26-7-2)14-8-10-16(11-9-14)21(3,4)5/h8-13H,6-7H2,1-5H3
InChIKeyQOBGRKYBBSHPKQ-UHFFFAOYSA-N
XLogP4.40
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate (CID 118949076) is diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate is CCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(=O)OCC)n1.
What is the InChIKey of diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate?
The InChIKey is QOBGRKYBBSHPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-25-19(23)17-12-15(13-18(22-17)20(24)26-7-2)14-8-10-16(11-9-14)21(3,4)5/h8-13H,6-7H2,1-5H3.
What are the key properties of diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate?
diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate is sourced from PubChem (CID 118949076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).