[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate

C25H28N4O7 — CID 149204920

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate (PubChem CID 149204920) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate
• PubChem CID: 149204920
• Molecular Formula: C25H28N4O7
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.20
• IUPAC Name: [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate
• SMILES: C=C(C)C(=O)OCC(O)COC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)n(CC(C)C)c2=O)cc1
• InChI: InChI=1S/C25H28N4O7/c1-14(2)11-29-22(31)20(10-26)16(5)21(23(29)32)28-27-18-8-6-17(7-9-18)25(34)36-13-19(30)12-35-24(33)15(3)4/h6-9,14,19,30-31H,3,11-13H2,1-2,4-5H3/b28-27+
• InChIKey: MKKQECJCSUVXMH-BYYHNAKLSA-N
• XLogP: 3.44
• TPSA: 163.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate?

The IUPAC name of [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) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate.

What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate?

The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate is C=C(C)C(=O)OCC(O)COC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(O)n(CC(C)C)c2=O)cc1.

What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate?

The InChIKey is MKKQECJCSUVXMH-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H28N4O7/c1-14(2)11-29-22(31)20(10-26)16(5)21(23(29)32)28-27-18-8-6-17(7-9-18)25(34)36-13-19(30)12-35-24(33)15(3)4/h6-9,14,19,30-31H,3,11-13H2,1-2,4-5H3/b28-27+.

What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate?

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate has a molecular weight of 496.52 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-[[5-cyano-6-hydroxy-4-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]diazenyl]benzoate is sourced from PubChem (CID 149204920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).