ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate

C23H27N3O4 — CID 135668980

IUPACethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
SMILESCCCCCCn1c(O)c(/C=N/c2ccc(C(=O)OCC)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H27N3O4/c1-4-6-7-8-13-26-21(27)19(14-24)16(3)20(22(26)28)15-25-18-11-9-17(10-12-18)23(29)30-5-2/h9-12,15,28H,4-8,13H2,1-3H3/b25-15+
InChIKeyHKBPDWKXLQVXQI-MFKUBSTISA-N
MW409.49 g/mol
LogP4.24
Rot. Bonds9

About ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate

ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate (PubChem CID 135668980) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
PubChem CID135668980
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
SMILESCCCCCCn1c(O)c(/C=N/c2ccc(C(=O)OCC)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H27N3O4/c1-4-6-7-8-13-26-21(27)19(14-24)16(3)20(22(26)28)15-25-18-11-9-17(10-12-18)23(29)30-5-2/h9-12,15,28H,4-8,13H2,1-3H3/b25-15+
InChIKeyHKBPDWKXLQVXQI-MFKUBSTISA-N
XLogP4.24
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate with MolForge

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Related Compounds

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-hexyl-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668232
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668662
N-[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]acetamide
CID 135653138
5-[(2,6-dimethylphenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669248
5-[(2,3-dichlorophenyl)iminomethyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668430
5-[(2,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668391
5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669241
5-[(5-chloro-2-methoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668765
5-[(3,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135669081
5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 3410360
1-butyl-5-[(2,5-dimethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668912

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate (CID 135668980) is ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate is CCCCCCn1c(O)c(/C=N/c2ccc(C(=O)OCC)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
The InChIKey is HKBPDWKXLQVXQI-MFKUBSTISA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-6-7-8-13-26-21(27)19(14-24)16(3)20(22(26)28)15-25-18-11-9-17(10-12-18)23(29)30-5-2/h9-12,15,28H,4-8,13H2,1-3H3/b25-15+.
What are the key properties of ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate?
ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate has a molecular weight of 409.49 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate is sourced from PubChem (CID 135668980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).