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

C31H32N2O7 — CID 98327144

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

(4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98327144) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98327144
• Molecular Formula: C31H32N2O7
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.22
• IUPAC Name: (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC
• InChI: InChI=1S/C31H32N2O7/c1-3-5-13-38-23-10-8-21(16-25(23)37-4-2)28-27(29(34)22-9-11-24-26(17-22)40-15-14-39-24)30(35)31(36)33(28)19-20-7-6-12-32-18-20/h6-12,16-18,28,34H,3-5,13-15,19H2,1-2H3/b29-27+/t28-/m0/s1
• InChIKey: BEJXWNGATBVZQB-TXTDGAROSA-N
• XLogP: 5.05
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.05
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,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98327144) is (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-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,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC.

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

The InChIKey is BEJXWNGATBVZQB-TXTDGAROSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-3-5-13-38-23-10-8-21(16-25(23)37-4-2)28-27(29(34)22-9-11-24-26(17-22)40-15-14-39-24)30(35)31(36)33(28)19-20-7-6-12-32-18-20/h6-12,16-18,28,34H,3-5,13-15,19H2,1-2H3/b29-27+/t28-/m0/s1.

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

(4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 544.60 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-butoxy-3-ethoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98327144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).