4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C27H27N3O7 — CID 3808859

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3808859) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 3808859
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O
• InChI: InChI=1S/C27H27N3O7/c1-2-35-21-14-17(4-6-19(21)31)24-23(25(32)18-5-7-20-22(15-18)37-13-12-36-20)26(33)27(34)30(24)10-3-9-29-11-8-28-16-29/h4-8,11,14-16,24,31-32H,2-3,9-10,12-13H2,1H3
• InChIKey: HWTGROPCYSADFT-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 123.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 3808859) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O.

What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is HWTGROPCYSADFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-2-35-21-14-17(4-6-19(21)31)24-23(25(32)18-5-7-20-22(15-18)37-13-12-36-20)26(33)27(34)30(24)10-3-9-29-11-8-28-16-29/h4-8,11,14-16,24,31-32H,2-3,9-10,12-13H2,1H3.

What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 505.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3808859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).