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

C27H32N2O6 — CID 98326683

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

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98326683) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98326683
• Molecular Formula: C27H32N2O6
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.23
• IUPAC Name: (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1
• InChI: InChI=1S/C27H32N2O6/c1-4-28(5-2)12-13-29-24(18-8-7-9-20(16-18)33-6-3)23(26(31)27(29)32)25(30)19-10-11-21-22(17-19)35-15-14-34-21/h7-11,16-17,24,30H,4-6,12-15H2,1-3H3/b25-23+/t24-/m1/s1
• InChIKey: FFWJXUXSBZHOBH-SBXHHDGASA-N
• XLogP: 3.62
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	3.62
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)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione (CID 98326683) is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)c1.

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

The InChIKey is FFWJXUXSBZHOBH-SBXHHDGASA-N. The full InChI is InChI=1S/C27H32N2O6/c1-4-28(5-2)12-13-29-24(18-8-7-9-20(16-18)33-6-3)23(26(31)27(29)32)25(30)19-10-11-21-22(17-19)35-15-14-34-21/h7-11,16-17,24,30H,4-6,12-15H2,1-3H3/b25-23+/t24-/m1/s1.

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

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98326683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).