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

C27H22N2O6 — CID 98353414

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

(4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98353414) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is (4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98353414
• Molecular Formula: C27H22N2O6
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.15
• IUPAC Name: (4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1
• InChI: InChI=1S/C27H22N2O6/c1-16-13-20-14-19(9-12-22(20)35-16)25(30)23-24(18-7-10-21(11-8-18)29(33)34)28(27(32)26(23)31)15-17-5-3-2-4-6-17/h2-12,14,16,24,30H,13,15H2,1H3/b25-23+/t16-,24+/m1/s1
• InChIKey: CPBJEEVCZKVDDL-SOIUSXPSSA-N
• XLogP: 4.54
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98353414) is (4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1.

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

The InChIKey is CPBJEEVCZKVDDL-SOIUSXPSSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-16-13-20-14-19(9-12-22(20)35-16)25(30)23-24(18-7-10-21(11-8-18)29(33)34)28(27(32)26(23)31)15-17-5-3-2-4-6-17/h2-12,14,16,24,30H,13,15H2,1H3/b25-23+/t16-,24+/m1/s1.

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

(4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 470.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98353414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).