5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

C28H22N4O3 — CID 135836049

IUPAC5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CCc2ccccc2)c(=O)c1/N=N/c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C28H22N4O3/c1-19-23(18-29)27(34)32(17-16-20-10-4-2-5-11-20)28(35)25(19)31-30-24-15-9-8-14-22(24)26(33)21-12-6-3-7-13-21/h2-15,34H,16-17H2,1H3/b31-30+
InChIKeyKKOCBJRJXWKRTO-NVQSTNCTSA-N
MW462.51 g/mol
LogP5.62
Rot. Bonds7

About 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 135836049) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
PubChem CID135836049
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(C#N)c(O)n(CCc2ccccc2)c(=O)c1/N=N/c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C28H22N4O3/c1-19-23(18-29)27(34)32(17-16-20-10-4-2-5-11-20)28(35)25(19)31-30-24-15-9-8-14-22(24)26(33)21-12-6-3-7-13-21/h2-15,34H,16-17H2,1H3/b31-30+
InChIKeyKKOCBJRJXWKRTO-NVQSTNCTSA-N
XLogP5.62
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-methyl-5-(naphthalen-1-yldiazenyl)-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835485
5-[(2,4-dinitrophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835249
1-benzyl-5-[(3-chloro-2-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835615
1-benzyl-5-[(2-bromophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835527
5-[(2-chlorophenyl)diazenyl]-1-hexyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835171
6-hydroxy-4-methyl-5-(2-methylbenzoyl)-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19116806
5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 4770438
3-[[5-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoic acid
CID 944396
5-[(2-benzoylphenyl)iminomethyl]-1-benzyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669282
5-[(2-bromophenyl)diazenyl]-1-ethyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835511
octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate
CID 135985587
1-butyl-2-hydroxy-5-[(2-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835797

Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 135836049) is 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is Cc1c(C#N)c(O)n(CCc2ccccc2)c(=O)c1/N=N/c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is KKOCBJRJXWKRTO-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-19-23(18-29)27(34)32(17-16-20-10-4-2-5-11-20)28(35)25(19)31-30-24-15-9-8-14-22(24)26(33)21-12-6-3-7-13-21/h2-15,34H,16-17H2,1H3/b31-30+.
What are the key properties of 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzoylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).