[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

C34H41NO10 — CID 5056546

About [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 5056546) has the molecular formula C34H41NO10 and a molecular weight of 623.70 g/mol. Its IUPAC name is [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• PubChem CID: 5056546
• Molecular Formula: C34H41NO10
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.27
• IUPAC Name: [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• SMILES: CC(=O)OC(C(=O)C=C(C(=O)CCCOCCOCCO)c1cccc(C)c1)C(C)C(=O)N1C(=O)OCC1Cc1ccccc1
• InChI: InChI=1S/C34H41NO10/c1-23-9-7-12-27(19-23)29(30(38)13-8-15-42-17-18-43-16-14-36)21-31(39)32(45-25(3)37)24(2)33(40)35-28(22-44-34(35)41)20-26-10-5-4-6-11-26/h4-7,9-12,19,21,24,28,32,36H,8,13-18,20,22H2,1-3H3
• InChIKey: HPMWOONFLVBYBI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 145.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The IUPAC name of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (CID 5056546) is [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

What is the SMILES notation for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The canonical SMILES for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is CC(=O)OC(C(=O)C=C(C(=O)CCCOCCOCCO)c1cccc(C)c1)C(C)C(=O)N1C(=O)OCC1Cc1ccccc1.

What is the InChIKey of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The InChIKey is HPMWOONFLVBYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO10/c1-23-9-7-12-27(19-23)29(30(38)13-8-15-42-17-18-43-16-14-36)21-31(39)32(45-25(3)37)24(2)33(40)35-28(22-44-34(35)41)20-26-10-5-4-6-11-26/h4-7,9-12,19,21,24,28,32,36H,8,13-18,20,22H2,1-3H3.

What are the key properties of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 623.70 g/mol, XLogP of 3.48, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-10-[2-(2-hydroxyethoxy)ethoxy]-2-methyl-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 5056546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).