5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

C23H20ClN3O2 — CID 135668801

IUPAC5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(CCc3ccccc3)c2O)cc1Cl
InChIInChI=1S/C23H20ClN3O2/c1-15-8-9-18(12-21(15)24)26-14-20-16(2)19(13-25)22(28)27(23(20)29)11-10-17-6-4-3-5-7-17/h3-9,12,14,29H,10-11H2,1-2H3/b26-14+
InChIKeyVIAFQBOWDSUUHY-VULFUBBASA-N
MW405.89 g/mol
LogP4.69
Rot. Bonds5

About 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 135668801) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
PubChem CID135668801
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(CCc3ccccc3)c2O)cc1Cl
InChIInChI=1S/C23H20ClN3O2/c1-15-8-9-18(12-21(15)24)26-14-20-16(2)19(13-25)22(28)27(23(20)29)11-10-17-6-4-3-5-7-17/h3-9,12,14,29H,10-11H2,1-2H3/b26-14+
InChIKeyVIAFQBOWDSUUHY-VULFUBBASA-N
XLogP4.69
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.69
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

5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 979339
5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669241
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668793
5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 3410360
5-[(3,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135669081
6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669076
1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile
CID 4155677
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594
1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669243
6-hydroxy-1,4-dimethyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
CID 5127810
5-[(3,4-difluorophenyl)iminomethyl]-6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonitrile
CID 135649405

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 135668801) is 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is Cc1ccc(/N=C/c2c(C)c(C#N)c(=O)n(CCc3ccccc3)c2O)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is VIAFQBOWDSUUHY-VULFUBBASA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-15-8-9-18(12-21(15)24)26-14-20-16(2)19(13-25)22(28)27(23(20)29)11-10-17-6-4-3-5-7-17/h3-9,12,14,29H,10-11H2,1-2H3/b26-14+.
What are the key properties of 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 405.89 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135668801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).