[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate

C26H29BrN2O5 — CID 4977697

About [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate

[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate (PubChem CID 4977697) has the molecular formula C26H29BrN2O5 and a molecular weight of 529.43 g/mol. Its IUPAC name is [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate.

Molecular Properties

• Compound Name: [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
• PubChem CID: 4977697
• Molecular Formula: C26H29BrN2O5
• Molecular Weight: 529.43 g/mol
• Exact Mass: 528.13
• IUPAC Name: [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
• SMILES: CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)C1c1cccc(Br)c1
• InChI: InChI=1S/C26H29BrN2O5/c1-3-28(4-2)11-6-12-29-23(17-7-5-8-19(27)15-17)22(25(31)26(29)32)24(30)18-9-10-20-21(16-18)34-14-13-33-20/h5,7-10,15-16,23,30H,3-4,6,11-14H2,1-2H3
• InChIKey: KVYUEGJYIXCFAV-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 83.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	1.76
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 [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate?

The IUPAC name of [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate (CID 4977697) is [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate.

What is the SMILES notation for [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate?

The canonical SMILES for [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)C1c1cccc(Br)c1.

What is the InChIKey of [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate?

The InChIKey is KVYUEGJYIXCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O5/c1-3-28(4-2)11-6-12-29-23(17-7-5-8-19(27)15-17)22(25(31)26(29)32)24(30)18-9-10-20-21(16-18)34-14-13-33-20/h5,7-10,15-16,23,30H,3-4,6,11-14H2,1-2H3.

What are the key properties of [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate?

[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate has a molecular weight of 529.43 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate is sourced from PubChem (CID 4977697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).