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

C33H35NO6 — CID 98376544

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

(4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98376544) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98376544
• Molecular Formula: C33H35NO6
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.25
• IUPAC Name: (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OCC
• InChI: InChI=1S/C33H35NO6/c1-4-17-39-27-14-11-23(20-28(27)38-5-2)30-29(31(35)24-12-13-26-25(19-24)18-21(3)40-26)32(36)33(37)34(30)16-15-22-9-7-6-8-10-22/h6-14,19-21,30,35H,4-5,15-18H2,1-3H3/b31-29+/t21-,30-/m0/s1
• InChIKey: NWJIVEYCBFEERE-WENCHWOGSA-N
• XLogP: 5.86
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	5.86
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-propoxyphenyl)-4-[hydroxy-[(2S)-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-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98376544) is (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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-propoxyphenyl)-4-[hydroxy-[(2S)-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-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OCC.

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

The InChIKey is NWJIVEYCBFEERE-WENCHWOGSA-N. The full InChI is InChI=1S/C33H35NO6/c1-4-17-39-27-14-11-23(20-28(27)38-5-2)30-29(31(35)24-12-13-26-25(19-24)18-21(3)40-26)32(36)33(37)34(30)16-15-22-9-7-6-8-10-22/h6-14,19-21,30,35H,4-5,15-18H2,1-3H3/b31-29+/t21-,30-/m0/s1.

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

(4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 541.64 g/mol, XLogP of 5.86, 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-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).