About 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 141498073) has the molecular formula C39H26ClFN2O2
and a molecular weight of 609.10 g/mol. Its IUPAC name is 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one |
|---|
| PubChem CID | 141498073 |
|---|
| Molecular Formula | C39H26ClFN2O2 |
|---|
| Molecular Weight | 609.10 g/mol |
|---|
| Exact Mass | 608.17 |
|---|
| IUPAC Name | 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one |
|---|
| SMILES | O=C(C=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cc2ccoc2c(Cl)c1F |
|---|
| InChI | InChI=1S/C39H26ClFN2O2/c40-36-37(41)33(24-28-22-23-45-38(28)36)35(44)21-20-27-12-10-11-19-32(27)34-25-43(26-42-34)39(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-26H |
|---|
| InChIKey | GLSILMQLLCOMHZ-UHFFFAOYSA-N |
|---|
| XLogP | 9.83 |
|---|
| TPSA | 48.03 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 609.10 |
| LogP ≤ 5 | 9.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 141498073) is 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cc2ccoc2c(Cl)c1F.
What is the InChIKey of 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The InChIKey is GLSILMQLLCOMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26ClFN2O2/c40-36-37(41)33(24-28-22-23-45-38(28)36)35(44)21-20-27-12-10-11-19-32(27)34-25-43(26-42-34)39(29-13-4-1-5-14-29,30-15-6-2-7-16-30)31-17-8-3-9-18-31/h1-26H.
What are the key properties of 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 609.10 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-fluoro-1-benzofuran-5-yl)-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 141498073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).