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

C34H36N2O8 — CID 9498058

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 9498058) has the molecular formula C34H36N2O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 9498058
• Molecular Formula: C34H36N2O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H36N2O8/c1-40-28-20-24(8-10-26(28)44-22-23-6-3-2-4-7-23)31-30(32(37)25-9-11-27-29(21-25)43-19-18-42-27)33(38)34(39)36(31)13-5-12-35-14-16-41-17-15-35/h2-4,6-11,20-21,31,37H,5,12-19,22H2,1H3/t31-/m1/s1
• InChIKey: NJGVNHNNRCXXKQ-WJOKGBTCSA-N
• XLogP: 4.19
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.19
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-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 9498058) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1.

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

The InChIKey is NJGVNHNNRCXXKQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H36N2O8/c1-40-28-20-24(8-10-26(28)44-22-23-6-3-2-4-7-23)31-30(32(37)25-9-11-27-29(21-25)43-19-18-42-27)33(38)34(39)36(31)13-5-12-35-14-16-41-17-15-35/h2-4,6-11,20-21,31,37H,5,12-19,22H2,1H3/t31-/m1/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 600.67 g/mol, XLogP of 4.19, 10 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-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 9498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).