(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C36H33NO7 — CID 98382317

About (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98382317) has the molecular formula C36H33NO7 and a molecular weight of 591.66 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98382317
• Molecular Formula: C36H33NO7
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.23
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H33NO7/c1-2-41-30-21-26(13-15-29(30)44-23-25-11-7-4-8-12-25)33-32(34(38)27-14-16-28-31(22-27)43-20-19-42-28)35(39)36(40)37(33)18-17-24-9-5-3-6-10-24/h3-16,21-22,33,38H,2,17-20,23H2,1H3/b34-32+/t33-/m1/s1
• InChIKey: BJWDZUBGSUEYBD-CFQDGGCTSA-N
• XLogP: 6.10
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98382317) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1.

What is the InChIKey of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is BJWDZUBGSUEYBD-CFQDGGCTSA-N. The full InChI is InChI=1S/C36H33NO7/c1-2-41-30-21-26(13-15-29(30)44-23-25-11-7-4-8-12-25)33-32(34(38)27-14-16-28-31(22-27)43-20-19-42-28)35(39)36(40)37(33)18-17-24-9-5-3-6-10-24/h3-16,21-22,33,38H,2,17-20,23H2,1H3/b34-32+/t33-/m1/s1.

What are the key properties of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 591.66 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).