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

C37H35NO6 — CID 98374524

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

(4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98374524) has the molecular formula C37H35NO6 and a molecular weight of 589.69 g/mol. Its IUPAC name is (4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98374524
• Molecular Formula: C37H35NO6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.25
• IUPAC Name: (4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C37H35NO6/c1-3-42-32-22-27(14-17-31(32)43-23-26-12-8-5-9-13-26)34-33(35(39)28-15-16-30-29(21-28)20-24(2)44-30)36(40)37(41)38(34)19-18-25-10-6-4-7-11-25/h4-17,21-22,24,34,39H,3,18-20,23H2,1-2H3/b35-33+/t24-,34+/m1/s1
• InChIKey: YSGAQSHBVFVYGW-SXARVTSNSA-N
• XLogP: 6.65
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	6.65
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'}

Frequently Asked Questions

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

The IUPAC name of (4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98374524) is (4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1.

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

The InChIKey is YSGAQSHBVFVYGW-SXARVTSNSA-N. The full InChI is InChI=1S/C37H35NO6/c1-3-42-32-22-27(14-17-31(32)43-23-26-12-8-5-9-13-26)34-33(35(39)28-15-16-30-29(21-28)20-24(2)44-30)36(40)37(41)38(34)19-18-25-10-6-4-7-11-25/h4-17,21-22,24,34,39H,3,18-20,23H2,1-2H3/b35-33+/t24-,34+/m1/s1.

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

(4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 589.69 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98374524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).