2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

C23H27N2O5+ — CID 7562434

About 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 7562434) has the molecular formula C23H27N2O5+ and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
• PubChem CID: 7562434
• Molecular Formula: C23H27N2O5+
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.19
• IUPAC Name: 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
• SMILES: Cc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CC[NH+](C)C)o1
• InChI: InChI=1S/C23H26N2O5/c1-13-5-7-18(29-13)20-19(22(27)23(28)25(20)10-9-24(3)4)21(26)15-6-8-17-16(12-15)11-14(2)30-17/h5-8,12,14,20,26H,9-11H2,1-4H3/p+1/t14-,20-/m0/s1
• InChIKey: CHMSLHYHVMBALW-XOBRGWDASA-O
• XLogP: 1.48
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?

The IUPAC name of 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (CID 7562434) is 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

What is the SMILES notation for 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is Cc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CC[NH+](C)C)o1.

What is the InChIKey of 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?

The InChIKey is CHMSLHYHVMBALW-XOBRGWDASA-O. The full InChI is InChI=1S/C23H26N2O5/c1-13-5-7-18(29-13)20-19(22(27)23(28)25(20)10-9-24(3)4)21(26)15-6-8-17-16(12-15)11-14(2)30-17/h5-8,12,14,20,26H,9-11H2,1-4H3/p+1/t14-,20-/m0/s1.

What are the key properties of 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?

2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 411.48 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7562434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).