5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran

C18H15N3O — CID 138968513

IUPAC5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
SMILESCC(N=[N+]=[N-])c1cc2c(cc1C#Cc1ccccc1)COC2
InChIInChI=1S/C18H15N3O/c1-13(20-21-19)18-10-17-12-22-11-16(17)9-15(18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12H2,1H3
InChIKeyBVNUYXUPWHMFBH-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.49
Rot. Bonds2

About 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran

5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran (PubChem CID 138968513) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
PubChem CID138968513
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
SMILESCC(N=[N+]=[N-])c1cc2c(cc1C#Cc1ccccc1)COC2
InChIInChI=1S/C18H15N3O/c1-13(20-21-19)18-10-17-12-22-11-16(17)9-15(18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12H2,1H3
InChIKeyBVNUYXUPWHMFBH-UHFFFAOYSA-N
XLogP4.49
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3-Dihydroisobenzofuran-5-yl)methanamine
CID 47002852
5-(1-Azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
CID 138969783
5-[Azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
CID 138970201
1,3-Dihydro-2-benzofuran-5-yl-(2-fluoro-5-methylphenyl)methanamine
CID 55143089
1,3-Dihydro-2-benzofuran-5-yl-(3-fluoro-4-methylphenyl)methanamine
CID 55144051
1-(1,3-Dihydro-2-benzofuran-5-yl)-2-(3-fluorophenyl)ethanamine
CID 55144242
(3,4-Difluorophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine
CID 63018990
1-(1,3-Dihydro-2-benzofuran-5-yl)-2-(2-fluorophenyl)ethanamine
CID 63019341
1,3-Dihydro-2-benzofuran-5-yl-(4-fluorophenyl)methanamine
CID 63019343
(2,3-Difluorophenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanamine
CID 63019519
1,3-Dihydro-2-benzofuran-5-yl-[2-(trifluoromethyl)phenyl]methanamine
CID 63019523
1,3-Dihydro-2-benzofuran-5-yl-(3-fluorophenyl)methanamine
CID 63020229

Frequently Asked Questions

What is the IUPAC name of 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran (CID 138968513) is 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran is CC(N=[N+]=[N-])c1cc2c(cc1C#Cc1ccccc1)COC2.
What is the InChIKey of 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The InChIKey is BVNUYXUPWHMFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c1-13(20-21-19)18-10-17-12-22-11-16(17)9-15(18)8-7-14-5-3-2-4-6-14/h2-6,9-10,13H,11-12H2,1H3.
What are the key properties of 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran has a molecular weight of 289.34 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 138968513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).