(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione

C25H18ClNO5 — CID 108598820

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598820) has the molecular formula C25H18ClNO5 and a molecular weight of 447.87 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 108598820
• Molecular Formula: C25H18ClNO5
• Molecular Weight: 447.87 g/mol
• Exact Mass: 447.09
• IUPAC Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccccc1
• InChI: InChI=1S/C25H18ClNO5/c1-14-7-9-17(26)12-18(14)27-22(15-5-3-2-4-6-15)21(24(29)25(27)30)23(28)16-8-10-19-20(11-16)32-13-31-19/h2-12,22,28H,13H2,1H3/b23-21-
• InChIKey: MQELOSDIESOFPY-LNVKXUELSA-N
• XLogP: 5.00
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.87
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione (CID 108598820) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccccc1.

What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione?

The InChIKey is MQELOSDIESOFPY-LNVKXUELSA-N. The full InChI is InChI=1S/C25H18ClNO5/c1-14-7-9-17(26)12-18(14)27-22(15-5-3-2-4-6-15)21(24(29)25(27)30)23(28)16-8-10-19-20(11-16)32-13-31-19/h2-12,22,28H,13H2,1H3/b23-21-.

What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione?

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 447.87 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).