(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C24H25BrN2O5 — CID 6040969

About (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6040969) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 6040969
• Molecular Formula: C24H25BrN2O5
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.09
• IUPAC Name: (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C24H25BrN2O5/c1-31-19-8-4-17(5-9-19)22(28)20-21(16-2-6-18(25)7-3-16)27(24(30)23(20)29)11-10-26-12-14-32-15-13-26/h2-9,21,28H,10-15H2,1H3/b22-20-
• InChIKey: HWYDXMGVOHWDFG-XDOYNYLZSA-N
• XLogP: 3.21
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6040969) is (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(Br)cc2)cc1.

What is the InChIKey of (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is HWYDXMGVOHWDFG-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-31-19-8-4-17(5-9-19)22(28)20-21(16-2-6-18(25)7-3-16)27(24(30)23(20)29)11-10-26-12-14-32-15-13-26/h2-9,21,28H,10-15H2,1H3/b22-20-.

What are the key properties of (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 501.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6040969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).