(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H22N2O4 — CID 98353539

About (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 98353539) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 98353539
• Molecular Formula: C26H22N2O4
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.16
• IUPAC Name: (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1
• InChI: InChI=1S/C26H22N2O4/c1-16-12-20-13-18(9-10-21(20)32-16)24(29)22-23(19-8-5-11-27-14-19)28(26(31)25(22)30)15-17-6-3-2-4-7-17/h2-11,13-14,16,23,29H,12,15H2,1H3/b24-22+/t16-,23-/m1/s1
• InChIKey: OARTZQAHLGQFRQ-LEQIOXTRSA-N
• XLogP: 4.03
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	4.03
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 (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 98353539) is (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1.

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

The InChIKey is OARTZQAHLGQFRQ-LEQIOXTRSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-16-12-20-13-18(9-10-21(20)32-16)24(29)22-23(19-8-5-11-27-14-19)28(26(31)25(22)30)15-17-6-3-2-4-7-17/h2-11,13-14,16,23,29H,12,15H2,1H3/b24-22+/t16-,23-/m1/s1.

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

(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 426.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98353539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).