2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

C26H31N3O5 — CID 4871737

About 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4871737) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 4871737
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CN(C)c1ccc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+](C)C)cc1
• InChI: InChI=1S/C26H31N3O5/c1-27(2)12-5-13-29-23(17-6-9-19(10-7-17)28(3)4)22(25(31)26(29)32)24(30)18-8-11-20-21(16-18)34-15-14-33-20/h6-11,16,23,30H,5,12-15H2,1-4H3
• InChIKey: BAQQYSCXIVPTNJ-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 86.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4871737) is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is CN(C)c1ccc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+](C)C)cc1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is BAQQYSCXIVPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-27(2)12-5-13-29-23(17-6-9-19(10-7-17)28(3)4)22(25(31)26(29)32)24(30)18-8-11-20-21(16-18)34-15-14-33-20/h6-11,16,23,30H,5,12-15H2,1-4H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 465.55 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[4-(dimethylamino)phenyl]-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4871737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).