2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine

C16H19NO — CID 170045767

IUPAC2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine
SMILESC=C(OCC)C1N=C1CC/C=C/c1ccccc1
InChIInChI=1S/C16H19NO/c1-3-18-13(2)16-15(17-16)12-8-7-11-14-9-5-4-6-10-14/h4-7,9-11,16H,2-3,8,12H2,1H3/b11-7+
InChIKeyUHVPIARTPGETQX-YRNVUSSQSA-N
MW241.33 g/mol
LogP3.85
Rot. Bonds7

About 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine

2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine (PubChem CID 170045767) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine.

Molecular Properties

Compound Name2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine
PubChem CID170045767
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine
SMILESC=C(OCC)C1N=C1CC/C=C/c1ccccc1
InChIInChI=1S/C16H19NO/c1-3-18-13(2)16-15(17-16)12-8-7-11-14-9-5-4-6-10-14/h4-7,9-11,16H,2-3,8,12H2,1H3/b11-7+
InChIKeyUHVPIARTPGETQX-YRNVUSSQSA-N
XLogP3.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine?
The IUPAC name of 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine (CID 170045767) is 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine.
What is the SMILES notation for 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine?
The canonical SMILES for 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine is C=C(OCC)C1N=C1CC/C=C/c1ccccc1.
What is the InChIKey of 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine?
The InChIKey is UHVPIARTPGETQX-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H19NO/c1-3-18-13(2)16-15(17-16)12-8-7-11-14-9-5-4-6-10-14/h4-7,9-11,16H,2-3,8,12H2,1H3/b11-7+.
What are the key properties of 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine?
2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine has a molecular weight of 241.33 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethenyl)-3-[(E)-4-phenylbut-3-enyl]-2H-azirine is sourced from PubChem (CID 170045767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).