(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

C32H36N2O6 — CID 6273526

About (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate (PubChem CID 6273526) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
• PubChem CID: 6273526
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
• SMILES: CCOc1cc(C2/C(=C(\[O-])c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCC[NH+](C)C)ccc1O
• InChI: InChI=1S/C32H36N2O6/c1-5-39-27-19-23(12-15-26(27)35)29-28(31(37)32(38)34(29)17-9-16-33(3)4)30(36)25-14-13-24(18-21(25)2)40-20-22-10-7-6-8-11-22/h6-8,10-15,18-19,29,35-36H,5,9,16-17,20H2,1-4H3/b30-28+
• InChIKey: WVFCFHYPMBELKA-SJCQXOIGSA-N
• XLogP: 2.44
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.44
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-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

The IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate (CID 6273526) is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate.

What is the SMILES notation for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

The canonical SMILES for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate is CCOc1cc(C2/C(=C(\[O-])c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2CCC[NH+](C)C)ccc1O.

What is the InChIKey of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

The InChIKey is WVFCFHYPMBELKA-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-5-39-27-19-23(12-15-26(27)35)29-28(31(37)32(38)34(29)17-9-16-33(3)4)30(36)25-14-13-24(18-21(25)2)40-20-22-10-7-6-8-11-22/h6-8,10-15,18-19,29,35-36H,5,9,16-17,20H2,1-4H3/b30-28+.

What are the key properties of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate?

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate has a molecular weight of 544.65 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate is sourced from PubChem (CID 6273526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).