2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate

C29H40N4O4 — CID 137046117

IUPAC2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate
SMILESCCCCc1c(C#N)c(O)n(CCCC)c(=O)c1/N=N/c1ccc(C(=O)OCC(CC)CCCC)cc1
InChIInChI=1S/C29H40N4O4/c1-5-9-12-21(8-4)20-37-29(36)22-14-16-23(17-15-22)31-32-26-24(13-10-6-2)25(19-30)27(34)33(28(26)35)18-11-7-3/h14-17,21,34H,5-13,18,20H2,1-4H3/b32-31+
InChIKeyYIOGJCKNRGDWQA-QNEJGDQOSA-N
MW508.66 g/mol
LogP7.36
Rot. Bonds15

About 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate

2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate (PubChem CID 137046117) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate
PubChem CID137046117
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate
SMILESCCCCc1c(C#N)c(O)n(CCCC)c(=O)c1/N=N/c1ccc(C(=O)OCC(CC)CCCC)cc1
InChIInChI=1S/C29H40N4O4/c1-5-9-12-21(8-4)20-37-29(36)22-14-16-23(17-15-22)31-32-26-24(13-10-6-2)25(19-30)27(34)33(28(26)35)18-11-7-3/h14-17,21,34H,5-13,18,20H2,1-4H3/b32-31+
InChIKeyYIOGJCKNRGDWQA-QNEJGDQOSA-N
XLogP7.36
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide
CID 140899728
1-butyl-5-[(4-fluorophenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835426
1-hexyl-2-hydroxy-5-[(4-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135834984
5-[(3,4-dichlorophenyl)diazenyl]-1-(2-ethylhexyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 137162031
1-butyl-5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835557
ethyl 4-[(5-cyano-1-hexyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]benzoate
CID 135668980
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate
CID 149204920
5-[(3-chloro-4-methoxyphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-pentylpyridine-3-carbonitrile
CID 135835492
1-hexyl-2-hydroxy-4-methyl-5-[(3-methylphenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835581
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-nitrobenzoate
CID 591313

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate?
The IUPAC name of 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate (CID 137046117) is 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate.
What is the SMILES notation for 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate?
The canonical SMILES for 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate is CCCCc1c(C#N)c(O)n(CCCC)c(=O)c1/N=N/c1ccc(C(=O)OCC(CC)CCCC)cc1.
What is the InChIKey of 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate?
The InChIKey is YIOGJCKNRGDWQA-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-5-9-12-21(8-4)20-37-29(36)22-14-16-23(17-15-22)31-32-26-24(13-10-6-2)25(19-30)27(34)33(28(26)35)18-11-7-3/h14-17,21,34H,5-13,18,20H2,1-4H3/b32-31+.
What are the key properties of 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate?
2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate has a molecular weight of 508.66 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]benzoate is sourced from PubChem (CID 137046117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).