3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one

C21H27NO5 — CID 54691525

IUPAC3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one
SMILESCC(=O)c1c(O)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn(O)c1=O
InChIInChI=1S/C21H27NO5/c1-11(23)16-17(24)13(10-22(27)19(16)26)12-8-14(20(2,3)4)18(25)15(9-12)21(5,6)7/h8-10,24-25,27H,1-7H3
InChIKeyWJSQVDWMQTYJLM-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.96
Rot. Bonds2

About 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one

3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one (PubChem CID 54691525) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one.

Molecular Properties

Compound Name3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one
PubChem CID54691525
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one
SMILESCC(=O)c1c(O)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn(O)c1=O
InChIInChI=1S/C21H27NO5/c1-11(23)16-17(24)13(10-22(27)19(16)26)12-8-14(20(2,3)4)18(25)15(9-12)21(5,6)7/h8-10,24-25,27H,1-7H3
InChIKeyWJSQVDWMQTYJLM-UHFFFAOYSA-N
XLogP3.96
TPSA99.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one?
The IUPAC name of 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one (CID 54691525) is 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one.
What is the SMILES notation for 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one?
The canonical SMILES for 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one is CC(=O)c1c(O)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn(O)c1=O.
What is the InChIKey of 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one?
The InChIKey is WJSQVDWMQTYJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-11(23)16-17(24)13(10-22(27)19(16)26)12-8-14(20(2,3)4)18(25)15(9-12)21(5,6)7/h8-10,24-25,27H,1-7H3.
What are the key properties of 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one?
3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one has a molecular weight of 373.45 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one is sourced from PubChem (CID 54691525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).