2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

C32H37N3O7 — CID 4976911

About 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4976911) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 4976911
• Molecular Formula: C32H37N3O7
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.26
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCOc1cc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)ccc1OCCC(C)C
• InChI: InChI=1S/C32H37N3O7/c1-4-39-26-18-22(6-8-24(26)40-15-10-21(2)3)29-28(30(36)23-7-9-25-27(19-23)42-17-16-41-25)31(37)32(38)35(29)13-5-12-34-14-11-33-20-34/h6-9,11,14,18-21,29H,4-5,10,12-13,15-17H2,1-3H3,(H,36,37)
• InChIKey: HMMADENNVLFSSG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 117.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	3.21
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4976911) is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOc1cc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)ccc1OCCC(C)C.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is HMMADENNVLFSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-4-39-26-18-22(6-8-24(26)40-15-10-21(2)3)29-28(30(36)23-7-9-25-27(19-23)42-17-16-41-25)31(37)32(38)35(29)13-5-12-34-14-11-33-20-34/h6-9,11,14,18-21,29H,4-5,10,12-13,15-17H2,1-3H3,(H,36,37).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 575.66 g/mol, XLogP of 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4976911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).