(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C29H28N2O4 — CID 108589221

About (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589221) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108589221
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4ccc(C(C)(C)C)cc4)C3c3ccccn3)ccc2O1
• InChI: InChI=1S/C29H28N2O4/c1-17-15-19-16-18(8-13-23(19)35-17)26(32)24-25(22-7-5-6-14-30-22)31(28(34)27(24)33)21-11-9-20(10-12-21)29(2,3)4/h5-14,16-17,25,32H,15H2,1-4H3/b26-24-
• InChIKey: TXQRLUIZDOFMRW-LCUIJRPUSA-N
• XLogP: 5.33
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.33
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)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589221) is (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(c4ccc(C(C)(C)C)cc4)C3c3ccccn3)ccc2O1.

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

The InChIKey is TXQRLUIZDOFMRW-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-17-15-19-16-18(8-13-23(19)35-17)26(32)24-25(22-7-5-6-14-30-22)31(28(34)27(24)33)21-11-9-20(10-12-21)29(2,3)4/h5-14,16-17,25,32H,15H2,1-4H3/b26-24-.

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

(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).