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

C32H42N2O7 — CID 98382656

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

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98382656) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 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-ethoxy-4-pentoxyphenyl)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-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98382656
• Molecular Formula: C32H42N2O7
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30
• IUPAC Name: (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC
• InChI: InChI=1S/C32H42N2O7/c1-5-9-10-17-39-24-13-11-22(20-26(24)38-8-4)29-28(31(36)32(37)34(29)16-15-33(6-2)7-3)30(35)23-12-14-25-27(21-23)41-19-18-40-25/h11-14,20-21,29,35H,5-10,15-19H2,1-4H3/b30-28+/t29-/m1/s1
• InChIKey: OZFCZMWGZTVHBU-WGGXKBPPSA-N
• XLogP: 5.19
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-ethoxy-4-pentoxyphenyl)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-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 98382656) is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)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-ethoxy-4-pentoxyphenyl)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-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC.

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

The InChIKey is OZFCZMWGZTVHBU-WGGXKBPPSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-5-9-10-17-39-24-13-11-22(20-26(24)38-8-4)29-28(31(36)32(37)34(29)16-15-33(6-2)7-3)30(35)23-12-14-25-27(21-23)41-19-18-40-25/h11-14,20-21,29,35H,5-10,15-19H2,1-4H3/b30-28+/t29-/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-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 566.70 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 8 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-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).