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

C24H19N3O — CID 138969783

IUPAC5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
SMILES[N-]=[N+]=NC(Cc1ccccc1)c1cc2c(cc1C#Cc1ccccc1)COC2
InChIInChI=1S/C24H19N3O/c25-27-26-24(13-19-9-5-2-6-10-19)23-15-22-17-28-16-21(22)14-20(23)12-11-18-7-3-1-4-8-18/h1-10,14-15,24H,13,16-17H2
InChIKeyDAGROVDBPPRZEU-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.71
Rot. Bonds4

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

5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran (PubChem CID 138969783) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
PubChem CID138969783
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
SMILES[N-]=[N+]=NC(Cc1ccccc1)c1cc2c(cc1C#Cc1ccccc1)COC2
InChIInChI=1S/C24H19N3O/c25-27-26-24(13-19-9-5-2-6-10-19)23-15-22-17-28-16-21(22)14-20(23)12-11-18-7-3-1-4-8-18/h1-10,14-15,24H,13,16-17H2
InChIKeyDAGROVDBPPRZEU-UHFFFAOYSA-N
XLogP5.71
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.71
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'}

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Related Compounds

2-[Azido(phenylmethoxy)methyl]naphthalene
CID 102513319
4-(Diethyl-aminomethyl)-1,3-dihydrophenanthro[1,2-c]furan
CID 134158474
5-(1-Azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
CID 138968513
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

Frequently Asked Questions

What is the IUPAC name of 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran (CID 138969783) is 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran is [N-]=[N+]=NC(Cc1ccccc1)c1cc2c(cc1C#Cc1ccccc1)COC2.
What is the InChIKey of 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The InChIKey is DAGROVDBPPRZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O/c25-27-26-24(13-19-9-5-2-6-10-19)23-15-22-17-28-16-21(22)14-20(23)12-11-18-7-3-1-4-8-18/h1-10,14-15,24H,13,16-17H2.
What are the key properties of 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran has a molecular weight of 365.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 138969783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).