tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate

C21H21BrN2O4 — CID 153043412

IUPACtert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate
SMILESCC(C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(C#N)c(Br)cc1=O
InChIInChI=1S/C21H21BrN2O4/c1-13(24-12-16(11-23)17(22)10-19(24)26)18(25)9-14-5-7-15(8-6-14)20(27)28-21(2,3)4/h5-8,10,12-13H,9H2,1-4H3
InChIKeyVGDGSLQKBNUZEL-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate

tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate (PubChem CID 153043412) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate
PubChem CID153043412
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Nametert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate
SMILESCC(C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(C#N)c(Br)cc1=O
InChIInChI=1S/C21H21BrN2O4/c1-13(24-12-16(11-23)17(22)10-19(24)26)18(25)9-14-5-7-15(8-6-14)20(27)28-21(2,3)4/h5-8,10,12-13H,9H2,1-4H3
InChIKeyVGDGSLQKBNUZEL-UHFFFAOYSA-N
XLogP3.81
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate?
The IUPAC name of tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate (CID 153043412) is tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate is CC(C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1)n1cc(C#N)c(Br)cc1=O.
What is the InChIKey of tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate?
The InChIKey is VGDGSLQKBNUZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-13(24-12-16(11-23)17(22)10-19(24)26)18(25)9-14-5-7-15(8-6-14)20(27)28-21(2,3)4/h5-8,10,12-13H,9H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate?
tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate has a molecular weight of 445.31 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-bromo-5-cyano-2-oxo-1-pyridinyl)-2-oxobutyl]benzoate is sourced from PubChem (CID 153043412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).