5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one

C21H25N3O2 — CID 170226250

IUPAC5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one
SMILESC#Cc1c(C)c(/N=N/c2ccc(C)cc2)c(=O)n(CCCCCC)c1O
InChIInChI=1S/C21H25N3O2/c1-5-7-8-9-14-24-20(25)18(6-2)16(4)19(21(24)26)23-22-17-12-10-15(3)11-13-17/h2,10-13,25H,5,7-9,14H2,1,3-4H3/b23-22+
InChIKeySBUYNUBHKCNSGC-GHVJWSGMSA-N
MW351.45 g/mol
LogP5.15
Rot. Bonds7

About 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one

5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one (PubChem CID 170226250) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one.

Molecular Properties

Compound Name5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one
PubChem CID170226250
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one
SMILESC#Cc1c(C)c(/N=N/c2ccc(C)cc2)c(=O)n(CCCCCC)c1O
InChIInChI=1S/C21H25N3O2/c1-5-7-8-9-14-24-20(25)18(6-2)16(4)19(21(24)26)23-22-17-12-10-15(3)11-13-17/h2,10-13,25H,5,7-9,14H2,1,3-4H3/b23-22+
InChIKeySBUYNUBHKCNSGC-GHVJWSGMSA-N
XLogP5.15
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one?
The IUPAC name of 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one (CID 170226250) is 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one.
What is the SMILES notation for 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one?
The canonical SMILES for 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one is C#Cc1c(C)c(/N=N/c2ccc(C)cc2)c(=O)n(CCCCCC)c1O.
What is the InChIKey of 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one?
The InChIKey is SBUYNUBHKCNSGC-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-5-7-8-9-14-24-20(25)18(6-2)16(4)19(21(24)26)23-22-17-12-10-15(3)11-13-17/h2,10-13,25H,5,7-9,14H2,1,3-4H3/b23-22+.
What are the key properties of 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one?
5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one has a molecular weight of 351.45 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-hexyl-6-hydroxy-4-methyl-3-[(4-methylphenyl)diazenyl]pyridin-2-one is sourced from PubChem (CID 170226250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).