1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile

C24H23N3O2 — CID 135668516

IUPAC1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(/C=N/c2ccc(-c3ccccc3)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C24H23N3O2/c1-4-16(2)27-23(28)21(14-25)17(3)22(24(27)29)15-26-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,15-16,29H,4H2,1-3H3/b26-15+
InChIKeyWGAIXBAZIXICPS-CVKSISIWSA-N
MW385.47 g/mol
LogP5.12
Rot. Bonds5

About 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile

1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile (PubChem CID 135668516) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile
PubChem CID135668516
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(/C=N/c2ccc(-c3ccccc3)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C24H23N3O2/c1-4-16(2)27-23(28)21(14-25)17(3)22(24(27)29)15-26-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,15-16,29H,4H2,1-3H3/b26-15+
InChIKeyWGAIXBAZIXICPS-CVKSISIWSA-N
XLogP5.12
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 979339
CID 979339
CID 979345
CID 979345
CID 2721682
CID 2721682
CID 135398872
CID 135398872
CID 137638694
CID 137638694
CID 137647566
CID 137647566
CID 135478444
CID 135478444
CID 285482
CID 285482
CID 145925293
CID 145925293
CID 135398875
CID 135398875
CID 4647686
CID 4647686
CID 135398891
CID 135398891

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile (CID 135668516) is 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile is CCC(C)n1c(O)c(/C=N/c2ccc(-c3ccccc3)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile?
The InChIKey is WGAIXBAZIXICPS-CVKSISIWSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-4-16(2)27-23(28)21(14-25)17(3)22(24(27)29)15-26-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,15-16,29H,4H2,1-3H3/b26-15+.
What are the key properties of 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile?
1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile has a molecular weight of 385.47 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-hydroxy-4-methyl-2-oxo-5-[(4-phenylphenyl)iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135668516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).