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

C27H27N3O7 — CID 41031179

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 41031179) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 41031179
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(OC)c([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1
• InChI: InChI=1S/C27H27N3O7/c1-34-18-5-7-20(35-2)19(15-18)24-23(25(31)17-4-6-21-22(14-17)37-13-12-36-21)26(32)27(33)30(24)10-3-9-29-11-8-28-16-29/h4-8,11,14-16,24,31H,3,9-10,12-13H2,1-2H3/t24-/m1/s1
• InChIKey: UUYNPQDUNKGNQR-XMMPIXPASA-N
• XLogP: 3.18
• TPSA: 112.35 Ų
• H-Bond Donors: 1
• 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	3.18
H-Bond Donors ≤ 5	1
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 (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 41031179) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(OC)c([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]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is UUYNPQDUNKGNQR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N3O7/c1-34-18-5-7-20(35-2)19(15-18)24-23(25(31)17-4-6-21-22(14-17)37-13-12-36-21)26(32)27(33)30(24)10-3-9-29-11-8-28-16-29/h4-8,11,14-16,24,31H,3,9-10,12-13H2,1-2H3/t24-/m1/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 505.53 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41031179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).