[1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate

C29H37FN2O5 — CID 5042784

About [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate

[1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate (PubChem CID 5042784) has the molecular formula C29H37FN2O5 and a molecular weight of 512.62 g/mol. Its IUPAC name is [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
• PubChem CID: 5042784
• Molecular Formula: C29H37FN2O5
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.27
• IUPAC Name: [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
• SMILES: CCOc1ccc(C2C(=C([O-])c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCC[NH+](CC)CC)cc1
• InChI: InChI=1S/C29H37FN2O5/c1-6-31(7-2)16-9-17-32-26(20-10-13-22(14-11-20)36-8-3)25(28(34)29(32)35)27(33)21-12-15-24(23(30)18-21)37-19(4)5/h10-15,18-19,26,33H,6-9,16-17H2,1-5H3
• InChIKey: YEIVCLOKSPSVEC-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 83.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?

The IUPAC name of [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate (CID 5042784) is [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate.

What is the SMILES notation for [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?

The canonical SMILES for [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCC[NH+](CC)CC)cc1.

What is the InChIKey of [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?

The InChIKey is YEIVCLOKSPSVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O5/c1-6-31(7-2)16-9-17-32-26(20-10-13-22(14-11-20)36-8-3)25(28(34)29(32)35)27(33)21-12-15-24(23(30)18-21)37-19(4)5/h10-15,18-19,26,33H,6-9,16-17H2,1-5H3.

What are the key properties of [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate?

[1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate has a molecular weight of 512.62 g/mol, XLogP of 2.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 5042784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).