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

C35H38N2O7 — CID 98374332

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

(4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98374332) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98374332
• Molecular Formula: C35H38N2O7
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.27
• IUPAC Name: (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H38N2O7/c1-3-42-30-21-25(9-12-29(30)43-22-24-7-5-4-6-8-24)32-31(33(38)26-10-11-28-27(20-26)19-23(2)44-28)34(39)35(40)37(32)14-13-36-15-17-41-18-16-36/h4-12,20-21,23,32,38H,3,13-19,22H2,1-2H3/b33-31+/t23-,32-/m1/s1
• InChIKey: BOALVHIJPXEHQI-ZCCBWQDPSA-N
• XLogP: 4.74
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98374332) is (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCc1ccccc1.

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

The InChIKey is BOALVHIJPXEHQI-ZCCBWQDPSA-N. The full InChI is InChI=1S/C35H38N2O7/c1-3-42-30-21-25(9-12-29(30)43-22-24-7-5-4-6-8-24)32-31(33(38)26-10-11-28-27(20-26)19-23(2)44-28)34(39)35(40)37(32)14-13-36-15-17-41-18-16-36/h4-12,20-21,23,32,38H,3,13-19,22H2,1-2H3/b33-31+/t23-,32-/m1/s1.

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

(4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 598.70 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98374332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).