3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C28H37N2O6+ — CID 4757939

About 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 4757939) has the molecular formula C28H37N2O6+ and a molecular weight of 497.61 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
• PubChem CID: 4757939
• Molecular Formula: C28H37N2O6+
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.26
• IUPAC Name: 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
• SMILES: COc1cc(C2C(=C(O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCC[NH+](C)C)ccc1O
• InChI: InChI=1S/C28H36N2O6/c1-17(2)16-36-20-9-10-21(18(3)14-20)26(32)24-25(19-8-11-22(31)23(15-19)35-6)30(28(34)27(24)33)13-7-12-29(4)5/h8-11,14-15,17,25,31-32H,7,12-13,16H2,1-6H3/p+1
• InChIKey: IATJVRWGECGLHI-UHFFFAOYSA-O
• XLogP: 2.70
• TPSA: 100.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?

The IUPAC name of 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 4757939) is 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

What is the SMILES notation for 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?

The canonical SMILES for 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is COc1cc(C2C(=C(O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCC[NH+](C)C)ccc1O.

What is the InChIKey of 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?

The InChIKey is IATJVRWGECGLHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36N2O6/c1-17(2)16-36-20-9-10-21(18(3)14-20)26(32)24-25(19-8-11-22(31)23(15-19)35-6)30(28(34)27(24)33)13-7-12-29(4)5/h8-11,14-15,17,25,31-32H,7,12-13,16H2,1-6H3/p+1.

What are the key properties of 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?

3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 497.61 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 4757939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).