5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

C19H20ClN3O3 — CID 135668793

IUPAC5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(/C=N/c2ccc(C)c(Cl)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C19H20ClN3O3/c1-12-5-6-14(9-17(12)20)22-11-16-13(2)15(10-21)18(24)23(19(16)25)7-4-8-26-3/h5-6,9,11,25H,4,7-8H2,1-3H3/b22-11+
InChIKeyYELVRGGHUHJZCT-SSDVNMTOSA-N
MW373.84 g/mol
LogP3.48
Rot. Bonds6

About 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135668793) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135668793
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1c(O)c(/C=N/c2ccc(C)c(Cl)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C19H20ClN3O3/c1-12-5-6-14(9-17(12)20)22-11-16-13(2)15(10-21)18(24)23(19(16)25)7-4-8-26-3/h5-6,9,11,25H,4,7-8H2,1-3H3/b22-11+
InChIKeyYELVRGGHUHJZCT-SSDVNMTOSA-N
XLogP3.48
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.48
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-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668801
5-[(2,3-dichlorophenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668436
5-[(3,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135669081
6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668356
6-hydroxy-1-(2-methoxyethyl)-4-methyl-2-oxo-5-[(4-propan-2-ylphenyl)iminomethyl]pyridine-3-carbonitrile
CID 135649303
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
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668335
5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 135984271
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
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
methyl 2-chloro-5-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135619866

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 135668793) is 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is COCCCn1c(O)c(/C=N/c2ccc(C)c(Cl)c2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is YELVRGGHUHJZCT-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-12-5-6-14(9-17(12)20)22-11-16-13(2)15(10-21)18(24)23(19(16)25)7-4-8-26-3/h5-6,9,11,25H,4,7-8H2,1-3H3/b22-11+.
What are the key properties of 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile?
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 373.84 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).