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

C28H29N3O6 — CID 41030838

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41030838) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41030838
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1
• InChI: InChI=1S/C28H29N3O6/c1-2-13-35-21-6-3-5-19(16-21)25-24(26(32)20-7-8-22-23(17-20)37-15-14-36-22)27(33)28(34)31(25)11-4-10-30-12-9-29-18-30/h3,5-9,12,16-18,25,32H,2,4,10-11,13-15H2,1H3/t25-/m1/s1
• InChIKey: UEVYMKGCYFKROR-RUZDIDTESA-N
• XLogP: 3.96
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.96
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 41030838) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1.

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

The InChIKey is UEVYMKGCYFKROR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N3O6/c1-2-13-35-21-6-3-5-19(16-21)25-24(26(32)20-7-8-22-23(17-20)37-15-14-36-22)27(33)28(34)31(25)11-4-10-30-12-9-29-18-30/h3,5-9,12,16-18,25,32H,2,4,10-11,13-15H2,1H3/t25-/m1/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.56 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41030838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).