5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one

C34H50N2O4 — CID 54784533

About 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one

5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one (PubChem CID 54784533) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one.

Molecular Properties

• Compound Name: 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
• PubChem CID: 54784533
• Molecular Formula: C34H50N2O4
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.38
• IUPAC Name: 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
• SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(C(=O)C(C)(C)CCCOc3cc(C)ccc3C)CC2)c1
• InChI: InChI=1S/C34H50N2O4/c1-25-11-13-27(3)29(23-25)39-21-9-15-33(5,6)31(37)35-17-19-36(20-18-35)32(38)34(7,8)16-10-22-40-30-24-26(2)12-14-28(30)4/h11-14,23-24H,9-10,15-22H2,1-8H3
• InChIKey: FWCATSZQCQMEDK-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one?

The IUPAC name of 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one (CID 54784533) is 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one.

What is the SMILES notation for 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one?

The canonical SMILES for 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one is Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCN(C(=O)C(C)(C)CCCOc3cc(C)ccc3C)CC2)c1.

What is the InChIKey of 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one?

The InChIKey is FWCATSZQCQMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-25-11-13-27(3)29(23-25)39-21-9-15-33(5,6)31(37)35-17-19-36(20-18-35)32(38)34(7,8)16-10-22-40-30-24-26(2)12-14-28(30)4/h11-14,23-24H,9-10,15-22H2,1-8H3.

What are the key properties of 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one?

5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one has a molecular weight of 550.78 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one is sourced from PubChem (CID 54784533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).