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

C29H34N2O7 — CID 28747260

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28747260) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 28747260
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C29H34N2O7/c1-2-14-36-22-7-4-20(5-8-22)26-25(27(32)21-6-9-23-24(19-21)38-18-17-37-23)28(33)29(34)31(26)11-3-10-30-12-15-35-16-13-30/h4-9,19,26,32H,2-3,10-18H2,1H3/t26-/m1/s1
• InChIKey: JVTKDUMDWUJELT-AREMUKBSSA-N
• XLogP: 3.39
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.39
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-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 28747260) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-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-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1.

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

The InChIKey is JVTKDUMDWUJELT-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-2-14-36-22-7-4-20(5-8-22)26-25(27(32)21-6-9-23-24(19-21)38-18-17-37-23)28(33)29(34)31(26)11-3-10-30-12-15-35-16-13-30/h4-9,19,26,32H,2-3,10-18H2,1H3/t26-/m1/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.60 g/mol, XLogP of 3.39, 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-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28747260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).