(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

C28H25NO4 — CID 108638741

About (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638741) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 108638741
• Molecular Formula: C28H25NO4
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.18
• IUPAC Name: (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2)c1
• InChI: InChI=1S/C28H25NO4/c1-16-9-10-17(2)22(13-16)29-25(19-7-5-4-6-8-19)24(27(31)28(29)32)26(30)20-11-12-23-21(15-20)14-18(3)33-23/h4-13,15,18,25,30H,14H2,1-3H3/b26-24-
• InChIKey: IFURNJPWFBPZCO-LCUIJRPUSA-N
• XLogP: 5.25
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	5.25
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)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638741) is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2)c1.

What is the InChIKey of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The InChIKey is IFURNJPWFBPZCO-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25NO4/c1-16-9-10-17(2)22(13-16)29-25(19-7-5-4-6-8-19)24(27(31)28(29)32)26(30)20-11-12-23-21(15-20)14-18(3)33-23/h4-13,15,18,25,30H,14H2,1-3H3/b26-24-.

What are the key properties of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 439.51 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).