(3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione

C26H21BrN2O2 — CID 177314907

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 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'}

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).