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

C31H31NO4 — CID 98362771

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

(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98362771) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98362771
• Molecular Formula: C31H31NO4
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.23
• IUPAC Name: (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C31H31NO4/c1-19(2)22-9-11-23(12-10-22)28-27(29(33)24-13-14-26-25(18-24)17-20(3)36-26)30(34)31(35)32(28)16-15-21-7-5-4-6-8-21/h4-14,18-20,28,33H,15-17H2,1-3H3/b29-27+/t20-,28+/m1/s1
• InChIKey: AFNGIQRNZACZSV-LODGOHBISA-N
• XLogP: 5.80
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	5.80
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,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98362771) is (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1.

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

The InChIKey is AFNGIQRNZACZSV-LODGOHBISA-N. The full InChI is InChI=1S/C31H31NO4/c1-19(2)22-9-11-23(12-10-22)28-27(29(33)24-13-14-26-25(18-24)17-20(3)36-26)30(34)31(35)32(28)16-15-21-7-5-4-6-8-21/h4-14,18-20,28,33H,15-17H2,1-3H3/b29-27+/t20-,28+/m1/s1.

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

(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 481.59 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98362771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).