5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran

C20H17N3O — CID 138970201

IUPAC5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
SMILES[N-]=[N+]=NC(c1cc2c(cc1C#Cc1ccccc1)COC2)C1CC1
InChIInChI=1S/C20H17N3O/c21-23-22-20(15-8-9-15)19-11-18-13-24-12-17(18)10-16(19)7-6-14-4-2-1-3-5-14/h1-5,10-11,15,20H,8-9,12-13H2
InChIKeySDIFYTVMSNXURA-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.88
Rot. Bonds3

About 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran

5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran (PubChem CID 138970201) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
PubChem CID138970201
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
SMILES[N-]=[N+]=NC(c1cc2c(cc1C#Cc1ccccc1)COC2)C1CC1
InChIInChI=1S/C20H17N3O/c21-23-22-20(15-8-9-15)19-11-18-13-24-12-17(18)10-16(19)7-6-14-4-2-1-3-5-14/h1-5,10-11,15,20H,8-9,12-13H2
InChIKeySDIFYTVMSNXURA-UHFFFAOYSA-N
XLogP4.88
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.88
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

5-(1-Azidoethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
CID 138968513
5-(1-Azido-2-phenylethyl)-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
CID 138969783
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
1-(1,3-Dihydro-2-benzofuran-5-yl)-2-(4-fluorophenyl)ethanamine
CID 63020230

Frequently Asked Questions

What is the IUPAC name of 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran (CID 138970201) is 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran is [N-]=[N+]=NC(c1cc2c(cc1C#Cc1ccccc1)COC2)C1CC1.
What is the InChIKey of 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The InChIKey is SDIFYTVMSNXURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c21-23-22-20(15-8-9-15)19-11-18-13-24-12-17(18)10-16(19)7-6-14-4-2-1-3-5-14/h1-5,10-11,15,20H,8-9,12-13H2.
What are the key properties of 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran has a molecular weight of 315.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[azido(cyclopropyl)methyl]-6-(2-phenylethynyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 138970201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).