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

C27H31NO8 — CID 6132052

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

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 6132052) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 6132052
• Molecular Formula: C27H31NO8
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.20
• IUPAC Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OC
• InChI: InChI=1S/C27H31NO8/c1-4-5-11-34-19-8-6-17(15-21(19)33-3)24-23(26(30)27(31)28(24)10-12-32-2)25(29)18-7-9-20-22(16-18)36-14-13-35-20/h6-9,15-16,24,29H,4-5,10-14H2,1-3H3/b25-23+
• InChIKey: BFXCNNPVABXQTI-WJTDDFOZSA-N
• XLogP: 3.71
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	3.71
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': '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)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 6132052) is (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OC.

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

The InChIKey is BFXCNNPVABXQTI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H31NO8/c1-4-5-11-34-19-8-6-17(15-21(19)33-3)24-23(26(30)27(31)28(24)10-12-32-2)25(29)18-7-9-20-22(16-18)36-14-13-35-20/h6-9,15-16,24,29H,4-5,10-14H2,1-3H3/b25-23+.

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

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 497.54 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6132052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).