(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione

C28H25NO4 — CID 108618741

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

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108618741) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108618741
• Molecular Formula: C28H25NO4
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.18
• IUPAC Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2cccc(C)c2)c1
• InChI: InChI=1S/C28H25NO4/c1-16-6-4-8-19(12-16)25-24(26(30)20-10-11-23-21(15-20)14-18(3)33-23)27(31)28(32)29(25)22-9-5-7-17(2)13-22/h4-13,15,18,25,30H,14H2,1-3H3/b26-24-
• InChIKey: CZPAKPWFCGBYKO-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)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione (CID 108618741) is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2cccc(C)c2)c1.

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

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

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

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-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)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).