[2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

C29H38N2O6 — CID 5091940

About [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

[2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 5091940) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

• Compound Name: [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
• PubChem CID: 5091940
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
• SMILES: CCOc1ccc(C2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OCC
• InChI: InChI=1S/C29H38N2O6/c1-7-35-23-15-12-21(18-24(23)36-8-2)26-25(28(33)29(34)31(26)17-9-16-30(5)6)27(32)20-10-13-22(14-11-20)37-19(3)4/h10-15,18-19,26,32H,7-9,16-17H2,1-6H3
• InChIKey: IJAUYSUADCYBON-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	2.03
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 [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?

The IUPAC name of [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 5091940) is [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

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

The canonical SMILES for [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)cc1OCC.

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

The InChIKey is IJAUYSUADCYBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-7-35-23-15-12-21(18-24(23)36-8-2)26-25(28(33)29(34)31(26)17-9-16-30(5)6)27(32)20-10-13-22(14-11-20)37-19(3)4/h10-15,18-19,26,32H,7-9,16-17H2,1-6H3.

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

[2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 510.63 g/mol, XLogP of 2.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 5091940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).