2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate

C17H22N2O5 — CID 101347854

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate
SMILESCOCCOCCOCCOC(=O)C(/C=C/c1ccccc1)=[N+]=[N-]
InChIInChI=1S/C17H22N2O5/c1-21-9-10-22-11-12-23-13-14-24-17(20)16(19-18)8-7-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3/b8-7+
InChIKeyXQNNQZDZBFIVIY-BQYQJAHWSA-N
MW334.37 g/mol
LogP1.59
Rot. Bonds12

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate (PubChem CID 101347854) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate
PubChem CID101347854
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate
SMILESCOCCOCCOCCOC(=O)C(/C=C/c1ccccc1)=[N+]=[N-]
InChIInChI=1S/C17H22N2O5/c1-21-9-10-22-11-12-23-13-14-24-17(20)16(19-18)8-7-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3/b8-7+
InChIKeyXQNNQZDZBFIVIY-BQYQJAHWSA-N
XLogP1.59
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2E)-penta-2,4-dienyl] (E)-2-diazo-4-phenylbut-3-enoate
CID 101007820
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride
CID 158274311
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-[2-(tert-butylamino)ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 163977114
methyl (E,2S)-2-(2-methoxyethoxymethyl)-4-phenylbut-3-enoate
CID 135058828
2-benzylidene-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanamide
CID 67388361
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87539702
2-(3-phenylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;styrene
CID 175223098
2-ethenoxyethyl 3-phenylprop-2-enoate
CID 54391512
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate (CID 101347854) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate is COCCOCCOCCOC(=O)C(/C=C/c1ccccc1)=[N+]=[N-].
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate?
The InChIKey is XQNNQZDZBFIVIY-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-21-9-10-22-11-12-23-13-14-24-17(20)16(19-18)8-7-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3/b8-7+.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate has a molecular weight of 334.37 g/mol, XLogP of 1.59, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate is sourced from PubChem (CID 101347854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).