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

C27H24N2O6 — CID 4511774

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4511774) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4511774
• Molecular Formula: C27H24N2O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.16
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccccc1C1C(=C(O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1Cc1cccnc1
• InChI: InChI=1S/C27H24N2O6/c1-2-33-20-8-4-3-7-19(20)24-23(25(30)18-9-10-21-22(14-18)35-13-12-34-21)26(31)27(32)29(24)16-17-6-5-11-28-15-17/h3-11,14-15,24,30H,2,12-13,16H2,1H3
• InChIKey: UJJHAXJEMOVLJO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	3.87
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 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4511774) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccccc1C1C(=C(O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1Cc1cccnc1.

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

The InChIKey is UJJHAXJEMOVLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-2-33-20-8-4-3-7-19(20)24-23(25(30)18-9-10-21-22(14-18)35-13-12-34-21)26(31)27(32)29(24)16-17-6-5-11-28-15-17/h3-11,14-15,24,30H,2,12-13,16H2,1H3.

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 472.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4511774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).