(4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione

C26H20BrNO4 — CID 108687402

About (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione

(4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108687402) has the molecular formula C26H20BrNO4 and a molecular weight of 490.35 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione
• PubChem CID: 108687402
• Molecular Formula: C26H20BrNO4
• Molecular Weight: 490.35 g/mol
• Exact Mass: 489.06
• IUPAC Name: (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccccc2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C26H20BrNO4/c27-19-11-8-16(9-12-19)23-22(25(30)26(31)28(23)20-6-2-1-3-7-20)24(29)18-10-13-21-17(15-18)5-4-14-32-21/h1-3,6-13,15,23,29H,4-5,14H2/b24-22-
• InChIKey: HGRQTFYOSMKULW-GYHWCHFESA-N
• XLogP: 5.40
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.35
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione (CID 108687402) is (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccc2c(c1)CCCO2.

What is the InChIKey of (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione?

The InChIKey is HGRQTFYOSMKULW-GYHWCHFESA-N. The full InChI is InChI=1S/C26H20BrNO4/c27-19-11-8-16(9-12-19)23-22(25(30)26(31)28(23)20-6-2-1-3-7-20)24(29)18-10-13-21-17(15-18)5-4-14-32-21/h1-3,6-13,15,23,29H,4-5,14H2/b24-22-.

What are the key properties of (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione?

(4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 490.35 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108687402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).