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

C28H25NO7 — CID 41069544

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 41069544) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 41069544
• Molecular Formula: C28H25NO7
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.16
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1O
• InChI: InChI=1S/C28H25NO7/c1-34-22-15-18(7-9-20(22)30)25-24(26(31)19-8-10-21-23(16-19)36-14-13-35-21)27(32)28(33)29(25)12-11-17-5-3-2-4-6-17/h2-10,15-16,25,30-31H,11-14H2,1H3/t25-/m1/s1
• InChIKey: VMCNWWNNKMFFSX-RUZDIDTESA-N
• XLogP: 3.84
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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 (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 41069544) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1O.

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

The InChIKey is VMCNWWNNKMFFSX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25NO7/c1-34-22-15-18(7-9-20(22)30)25-24(26(31)19-8-10-21-23(16-19)36-14-13-35-21)27(32)28(33)29(25)12-11-17-5-3-2-4-6-17/h2-10,15-16,25,30-31H,11-14H2,1H3/t25-/m1/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 487.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41069544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).