(E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate

C25H29BrN2O4 — CID 6078237

About (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate

(E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate (PubChem CID 6078237) has the molecular formula C25H29BrN2O4 and a molecular weight of 501.42 g/mol. Its IUPAC name is (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
• PubChem CID: 6078237
• Molecular Formula: C25H29BrN2O4
• Molecular Weight: 501.42 g/mol
• Exact Mass: 500.13
• IUPAC Name: (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
• SMILES: CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC)cc2)C1c1cccc(Br)c1
• InChI: InChI=1S/C25H29BrN2O4/c1-4-27(5-2)14-7-15-28-22(18-8-6-9-19(26)16-18)21(24(30)25(28)31)23(29)17-10-12-20(32-3)13-11-17/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3/b23-21+
• InChIKey: RMWJDLKWZAZLKL-XTQSDGFTSA-N
• XLogP: 2.00
• TPSA: 74.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?

The IUPAC name of (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate (CID 6078237) is (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate.

What is the SMILES notation for (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?

The canonical SMILES for (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate is CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC)cc2)C1c1cccc(Br)c1.

What is the InChIKey of (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?

The InChIKey is RMWJDLKWZAZLKL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29BrN2O4/c1-4-27(5-2)14-7-15-28-22(18-8-6-9-19(26)16-18)21(24(30)25(28)31)23(29)17-10-12-20(32-3)13-11-17/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3/b23-21+.

What are the key properties of (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate?

(E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate has a molecular weight of 501.42 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate is sourced from PubChem (CID 6078237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).