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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Launch Full Analysis

Related Compounds

ethyl 2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-(oxolan-2-ylmethyl)-3-pyridinyl]methylideneamino]benzoate
CID 135649358
2-hydroxy-4-methyl-5-[(3-nitrophenyl)diazenyl]-6-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135835116
octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate
CID 135985587
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135669049
6-hydroxy-4-methyl-5-(3-methyl-1-benzofuran-2-carbonyl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 19116448
5-[(2-bromophenyl)diazenyl]-1-ethyl-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835511
5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 27350358
1-butyl-2-hydroxy-5-[(2-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835797
2-hydroxy-4-methyl-5-(naphthalen-1-yldiazenyl)-6-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135835485
5-[(2,3-dimethylphenyl)diazenyl]-2-hydroxy-1-(3-hydroxypropyl)-4-methyl-6-oxopyridine-3-carbonitrile
CID 4770438
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
CID 135668881
6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 136752482

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).