ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate

C17H20N4O4 — CID 172873481

IUPACethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate
SMILESCCOC(=O)CN1C=C(CO)/C(=C/N=N/c2ccccn2)C(O)=C1C
InChIInChI=1S/C17H20N4O4/c1-3-25-16(23)10-21-9-13(11-22)14(17(24)12(21)2)8-19-20-15-6-4-5-7-18-15/h4-9,22,24H,3,10-11H2,1-2H3/b14-8-,20-19+
InChIKeyOQDFTULRDZIWML-JSQZLVBHSA-N
MW344.37 g/mol
LogP2.59
Rot. Bonds6

About ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate

ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate (PubChem CID 172873481) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate
PubChem CID172873481
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate
SMILESCCOC(=O)CN1C=C(CO)/C(=C/N=N/c2ccccn2)C(O)=C1C
InChIInChI=1S/C17H20N4O4/c1-3-25-16(23)10-21-9-13(11-22)14(17(24)12(21)2)8-19-20-15-6-4-5-7-18-15/h4-9,22,24H,3,10-11H2,1-2H3/b14-8-,20-19+
InChIKeyOQDFTULRDZIWML-JSQZLVBHSA-N
XLogP2.59
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
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 ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate with MolForge

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Related Compounds

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CID 10773684
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CID 1365560
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ethyl 2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]acetate
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ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 3-pyridin-2-ylindolizine-1-carboxylate
CID 154722576
ethyl pyridine-2-carboxylate
CID 17307
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
ethyl 2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 55026375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate (CID 172873481) is ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate is CCOC(=O)CN1C=C(CO)/C(=C/N=N/c2ccccn2)C(O)=C1C.
What is the InChIKey of ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate?
The InChIKey is OQDFTULRDZIWML-JSQZLVBHSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-3-25-16(23)10-21-9-13(11-22)14(17(24)12(21)2)8-19-20-15-6-4-5-7-18-15/h4-9,22,24H,3,10-11H2,1-2H3/b14-8-,20-19+.
What are the key properties of ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate?
ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate has a molecular weight of 344.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z)-3-hydroxy-5-(hydroxymethyl)-2-methyl-4-[(pyridin-2-yldiazenyl)methylidene]-1-pyridinyl]acetate is sourced from PubChem (CID 172873481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).