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

C31H34N2O6 — CID 6310528

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

(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate (PubChem CID 6310528) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
• PubChem CID: 6310528
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
• SMILES: CCOc1cc(C2/C(=C(\[O-])c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CC[NH+](C)C)ccc1O
• InChI: InChI=1S/C31H34N2O6/c1-5-38-26-18-22(11-13-24(26)34)28-27(30(36)31(37)33(28)16-15-32(3)4)29(35)23-12-14-25(20(2)17-23)39-19-21-9-7-6-8-10-21/h6-14,17-18,28,34-35H,5,15-16,19H2,1-4H3/b29-27+
• InChIKey: YUNMIZLYAHYEPY-ORIPQNMZSA-N
• XLogP: 2.05
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.05
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-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate?

The IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate (CID 6310528) is (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate.

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

The canonical SMILES for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate is CCOc1cc(C2/C(=C(\[O-])c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CC[NH+](C)C)ccc1O.

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

The InChIKey is YUNMIZLYAHYEPY-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-5-38-26-18-22(11-13-24(26)34)28-27(30(36)31(37)33(28)16-15-32(3)4)29(35)23-12-14-25(20(2)17-23)39-19-21-9-7-6-8-10-21/h6-14,17-18,28,34-35H,5,15-16,19H2,1-4H3/b29-27+.

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

(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate has a molecular weight of 530.62 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate is sourced from PubChem (CID 6310528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).