(4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C29H28N2O6 — CID 98326999

About (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98326999) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98326999
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1
• InChI: InChI=1S/C29H28N2O6/c1-2-3-12-35-22-8-4-7-20(15-22)26-25(27(32)21-9-10-23-24(16-21)37-14-13-36-23)28(33)29(34)31(26)18-19-6-5-11-30-17-19/h4-11,15-17,26,32H,2-3,12-14,18H2,1H3/b27-25+/t26-/m1/s1
• InChIKey: WNKVPIICCWHWSL-CJJGVWJISA-N
• XLogP: 4.65
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98326999) is (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1.

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

The InChIKey is WNKVPIICCWHWSL-CJJGVWJISA-N. The full InChI is InChI=1S/C29H28N2O6/c1-2-3-12-35-22-8-4-7-20(15-22)26-25(27(32)21-9-10-23-24(16-21)37-14-13-36-23)28(33)29(34)31(26)18-19-6-5-11-30-17-19/h4-11,15-17,26,32H,2-3,12-14,18H2,1H3/b27-25+/t26-/m1/s1.

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

(4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 500.55 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98326999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).