(E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

C25H29ClN2O6 — CID 6277082

About (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6277082) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 6277082
• Molecular Formula: C25H29ClN2O6
• Molecular Weight: 488.97 g/mol
• Exact Mass: 488.17
• IUPAC Name: (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2cc(OC)ccc2OC)cc1Cl
• InChI: InChI=1S/C25H29ClN2O6/c1-6-34-20-9-7-15(13-18(20)26)23(29)21-22(17-14-16(32-4)8-10-19(17)33-5)28(12-11-27(2)3)25(31)24(21)30/h7-10,13-14,22,29H,6,11-12H2,1-5H3/b23-21+
• InChIKey: LWJPNBDULCLTNG-XTQSDGFTSA-N
• XLogP: 1.12
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.97
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
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)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6277082) is (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](C)C)C2c2cc(OC)ccc2OC)cc1Cl.

What is the InChIKey of (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is LWJPNBDULCLTNG-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29ClN2O6/c1-6-34-20-9-7-15(13-18(20)26)23(29)21-22(17-14-16(32-4)8-10-19(17)33-5)28(12-11-27(2)3)25(31)24(21)30/h7-10,13-14,22,29H,6,11-12H2,1-5H3/b23-21+.

What are the key properties of (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 488.97 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6277082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).