tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate

C23H25NO2 — CID 45483887

IUPACtert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1c1ccccc1
InChIInChI=1S/C23H25NO2/c1-17-21(22(25)26-23(2,3)4)20(18-11-7-5-8-12-18)15-16-24(17)19-13-9-6-10-14-19/h5-16,20H,1-4H3
InChIKeyLIJDRNAIBIRCOF-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate

tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate (PubChem CID 45483887) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
PubChem CID45483887
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Nametert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1c1ccccc1
InChIInChI=1S/C23H25NO2/c1-17-21(22(25)26-23(2,3)4)20(18-11-7-5-8-12-18)15-16-24(17)19-13-9-6-10-14-19/h5-16,20H,1-4H3
InChIKeyLIJDRNAIBIRCOF-UHFFFAOYSA-N
XLogP5.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate (CID 45483887) is tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C=CN1c1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate?
The InChIKey is LIJDRNAIBIRCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-17-21(22(25)26-23(2,3)4)20(18-11-7-5-8-12-18)15-16-24(17)19-13-9-6-10-14-19/h5-16,20H,1-4H3.
What are the key properties of tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate?
tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 45483887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).