(4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

C26H30N2O7 — CID 6959619

About (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione

(4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 6959619) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 6959619
• Molecular Formula: C26H30N2O7
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.21
• IUPAC Name: (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(OC)c([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1
• InChI: InChI=1S/C26H30N2O7/c1-27(2)10-5-11-28-23(18-15-17(32-3)7-9-19(18)33-4)22(25(30)26(28)31)24(29)16-6-8-20-21(14-16)35-13-12-34-20/h6-9,14-15,23,29H,5,10-13H2,1-4H3/b24-22-/t23-/m0/s1
• InChIKey: BAXHHMSTJYIGPG-FEYWKWKCSA-N
• XLogP: 2.85
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	2.85
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 (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione (CID 6959619) is (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is COc1ccc(OC)c([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1.

What is the InChIKey of (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

The InChIKey is BAXHHMSTJYIGPG-FEYWKWKCSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-27(2)10-5-11-28-23(18-15-17(32-3)7-9-19(18)33-4)22(25(30)26(28)31)24(29)16-6-8-20-21(14-16)35-13-12-34-20/h6-9,14-15,23,29H,5,10-13H2,1-4H3/b24-22-/t23-/m0/s1.

What are the key properties of (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione?

(4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 482.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6959619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).