(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate

C30H40N2O6 — CID 6088395

About (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate (PubChem CID 6088395) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate.

Molecular Properties

• Compound Name: (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
• PubChem CID: 6088395
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
• SMILES: CCOc1cc(C2/C(=C(\[O-])c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CC[NH+](CC)CC)ccc1O
• InChI: InChI=1S/C30H40N2O6/c1-7-31(8-2)14-15-32-27(21-10-13-24(33)25(17-21)37-9-3)26(29(35)30(32)36)28(34)23-12-11-22(16-20(23)6)38-18-19(4)5/h10-13,16-17,19,27,33-34H,7-9,14-15,18H2,1-6H3/b28-26+
• InChIKey: KJOLRSKMIWPPDA-BYCLXTJYSA-N
• XLogP: 2.28
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
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 (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate?

The IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate (CID 6088395) is (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate.

What is the SMILES notation for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate?

The canonical SMILES for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate is CCOc1cc(C2/C(=C(\[O-])c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CC[NH+](CC)CC)ccc1O.

What is the InChIKey of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate?

The InChIKey is KJOLRSKMIWPPDA-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-7-31(8-2)14-15-32-27(21-10-13-24(33)25(17-21)37-9-3)26(29(35)30(32)36)28(34)23-12-11-22(16-20(23)6)38-18-19(4)5/h10-13,16-17,19,27,33-34H,7-9,14-15,18H2,1-6H3/b28-26+.

What are the key properties of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate?

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate has a molecular weight of 524.66 g/mol, XLogP of 2.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate is sourced from PubChem (CID 6088395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).