About (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione
(3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione (PubChem CID 177314907) has the molecular formula C26H21BrN2O2
and a molecular weight of 473.37 g/mol. Its IUPAC name is (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione.
Molecular Properties
| Compound Name | (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione |
|---|
| PubChem CID | 177314907 |
|---|
| Molecular Formula | C26H21BrN2O2 |
|---|
| Molecular Weight | 473.37 g/mol |
|---|
| Exact Mass | 472.08 |
|---|
| IUPAC Name | (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione |
|---|
| SMILES | O=C1C/C(=C\c2ccccc2N2CCc3ccccc3C2)C(=O)N1c1ccc(Br)cc1 |
|---|
| InChI | InChI=1S/C26H21BrN2O2/c27-22-9-11-23(12-10-22)29-25(30)16-21(26(29)31)15-19-6-3-4-8-24(19)28-14-13-18-5-1-2-7-20(18)17-28/h1-12,15H,13-14,16-17H2/b21-15+ |
|---|
| InChIKey | BCSWDQRMNZVGOH-RCCKNPSSSA-N |
|---|
| XLogP | 5.36 |
|---|
| TPSA | 40.62 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 473.37 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione 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 (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione (CID 177314907) is (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2ccccc2N2CCc3ccccc3C2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BCSWDQRMNZVGOH-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H21BrN2O2/c27-22-9-11-23(12-10-22)29-25(30)16-21(26(29)31)15-19-6-3-4-8-24(19)28-14-13-18-5-1-2-7-20(18)17-28/h1-12,15H,13-14,16-17H2/b21-15+.
What are the key properties of (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione?
(3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 473.37 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 177314907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).