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

C34H33N3O7 — CID 4977897

About 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4977897) has the molecular formula C34H33N3O7 and a molecular weight of 595.65 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 4977897
• Molecular Formula: C34H33N3O7
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.23
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-phenylmethoxyphenyl)-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)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H33N3O7/c1-2-41-28-19-24(9-11-27(28)44-21-23-7-4-3-5-8-23)31-30(32(38)25-10-12-26-29(20-25)43-18-17-42-26)33(39)34(40)37(31)15-6-14-36-16-13-35-22-36/h3-5,7-13,16,19-20,22,31H,2,6,14-15,17-18,21H2,1H3,(H,38,39)
• InChIKey: HQPVVTILRQCQHJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 117.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	3.37
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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4977897) is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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)ccc1OCc1ccccc1.

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

The InChIKey is HQPVVTILRQCQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O7/c1-2-41-28-19-24(9-11-27(28)44-21-23-7-4-3-5-8-23)31-30(32(38)25-10-12-26-29(20-25)43-18-17-42-26)33(39)34(40)37(31)15-6-14-36-16-13-35-22-36/h3-5,7-13,16,19-20,22,31H,2,6,14-15,17-18,21H2,1H3,(H,38,39).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 595.65 g/mol, XLogP of 3.37, 11 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-phenylmethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4977897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).