(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C26H28N2O6 — CID 41012026

About (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41012026) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41012026
• Molecular Formula: C26H28N2O6
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.19
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1
• InChI: InChI=1S/C26H28N2O6/c1-4-13-32-19-8-5-17(6-9-19)23-22(25(30)26(31)28(23)12-11-27(2)3)24(29)18-7-10-20-21(16-18)34-15-14-33-20/h4-10,16,23,29H,1,11-15H2,2-3H3/b24-22+/t23-/m1/s1
• InChIKey: MFXRYHDSTPFYNW-ZHHPLPSFSA-N
• XLogP: 3.01
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	3.01
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': 'isolated_alkene', '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]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 41012026) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1.

What is the InChIKey of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is MFXRYHDSTPFYNW-ZHHPLPSFSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-4-13-32-19-8-5-17(6-9-19)23-22(25(30)26(31)28(23)12-11-27(2)3)24(29)18-7-10-20-21(16-18)34-15-14-33-20/h4-10,16,23,29H,1,11-15H2,2-3H3/b24-22+/t23-/m1/s1.

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

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 464.52 g/mol, XLogP of 3.01, 8 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]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41012026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).