5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

C20H22ClN3O3 — CID 135668765

IUPAC5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(/C=N/c2cc(Cl)ccc2OC)c(C)c(C#N)c1=O
InChIInChI=1S/C20H22ClN3O3/c1-4-5-6-9-24-19(25)15(11-22)13(2)16(20(24)26)12-23-17-10-14(21)7-8-18(17)27-3/h7-8,10,12,26H,4-6,9H2,1-3H3/b23-12+
InChIKeyGKIKWBJXEQMPGF-FSJBWODESA-N
MW387.87 g/mol
LogP4.34
Rot. Bonds7

About 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (PubChem CID 135668765) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
PubChem CID135668765
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(/C=N/c2cc(Cl)ccc2OC)c(C)c(C#N)c1=O
InChIInChI=1S/C20H22ClN3O3/c1-4-5-6-9-24-19(25)15(11-22)13(2)16(20(24)26)12-23-17-10-14(21)7-8-18(17)27-3/h7-8,10,12,26H,4-6,9H2,1-3H3/b23-12+
InChIKeyGKIKWBJXEQMPGF-FSJBWODESA-N
XLogP4.34
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668391
5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668430
1-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912
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
5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669248
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135668980
5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668436
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669243
5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135984271
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135669043

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The IUPAC name of 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (CID 135668765) is 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(/C=N/c2cc(Cl)ccc2OC)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The InChIKey is GKIKWBJXEQMPGF-FSJBWODESA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-4-5-6-9-24-19(25)15(11-22)13(2)16(20(24)26)12-23-17-10-14(21)7-8-18(17)27-3/h7-8,10,12,26H,4-6,9H2,1-3H3/b23-12+.
What are the key properties of 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 387.87 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 135668765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).