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

C27H32N2O6 — CID 4508032

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

1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4508032) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4508032
• Molecular Formula: C27H32N2O6
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.23
• IUPAC Name: 1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccccc1C1C(=C(O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCN(CC)CC
• InChI: InChI=1S/C27H32N2O6/c1-4-28(5-2)13-14-29-24(19-9-7-8-10-20(19)33-6-3)23(26(31)27(29)32)25(30)18-11-12-21-22(17-18)35-16-15-34-21/h7-12,17,24,30H,4-6,13-16H2,1-3H3
• InChIKey: VQATVNTZPCWZKT-UHFFFAOYSA-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 1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione (CID 4508032) is 1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccccc1C1C(=C(O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1CCN(CC)CC.

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

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

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

1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-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 1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4508032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).