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

C27H23NO4 — CID 98337826

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

(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 98337826) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-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-phenylpyrrolidine-2,3-dione
• PubChem CID: 98337826
• Molecular Formula: C27H23NO4
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.16
• IUPAC Name: (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1
• InChI: InChI=1S/C27H23NO4/c1-17-14-21-15-20(12-13-22(21)32-17)25(29)23-24(19-10-6-3-7-11-19)28(27(31)26(23)30)16-18-8-4-2-5-9-18/h2-13,15,17,24,29H,14,16H2,1H3/b25-23+/t17-,24-/m1/s1
• InChIKey: UBIABAWBMUVICY-IYGWJSLMSA-N
• XLogP: 4.63
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	4.63
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 (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-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-phenylpyrrolidine-2,3-dione (CID 98337826) is (4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-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-phenylpyrrolidine-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-phenylpyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1.

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

The InChIKey is UBIABAWBMUVICY-IYGWJSLMSA-N. The full InChI is InChI=1S/C27H23NO4/c1-17-14-21-15-20(12-13-22(21)32-17)25(29)23-24(19-10-6-3-7-11-19)28(27(31)26(23)30)16-18-8-4-2-5-9-18/h2-13,15,17,24,29H,14,16H2,1H3/b25-23+/t17-,24-/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-phenylpyrrolidine-2,3-dione?

(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 425.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98337826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).