2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate

C24H28N4O7 — CID 135623864

IUPAC2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate
SMILESCOCCOCCOC(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)n(CC2CCCO2)c1=O
InChIInChI=1S/C24H28N4O7/c1-16-19(14-25)22(29)28(15-17-6-5-9-34-17)23(30)21(16)27-26-20-8-4-3-7-18(20)24(31)35-13-12-33-11-10-32-2/h3-4,7-8,17,29H,5-6,9-13,15H2,1-2H3/b27-26+
InChIKeyATJIGWPUXJWACP-CYYJNZCTSA-N
MW484.51 g/mol
LogP3.15
Rot. Bonds11

About 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate

2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate (PubChem CID 135623864) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate
PubChem CID135623864
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate
SMILESCOCCOCCOC(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)n(CC2CCCO2)c1=O
InChIInChI=1S/C24H28N4O7/c1-16-19(14-25)22(29)28(15-17-6-5-9-34-17)23(30)21(16)27-26-20-8-4-3-7-18(20)24(31)35-13-12-33-11-10-32-2/h3-4,7-8,17,29H,5-6,9-13,15H2,1-2H3/b27-26+
InChIKeyATJIGWPUXJWACP-CYYJNZCTSA-N
XLogP3.15
TPSA144.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate (CID 135623864) is 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate is COCCOCCOC(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)n(CC2CCCO2)c1=O.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate?
The InChIKey is ATJIGWPUXJWACP-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-16-19(14-25)22(29)28(15-17-6-5-9-34-17)23(30)21(16)27-26-20-8-4-3-7-18(20)24(31)35-13-12-33-11-10-32-2/h3-4,7-8,17,29H,5-6,9-13,15H2,1-2H3/b27-26+.
What are the key properties of 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate?
2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate has a molecular weight of 484.51 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 2-[[5-cyano-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]diazenyl]benzoate is sourced from PubChem (CID 135623864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).