3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C27H31BrO6 — CID 85327165

About 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 85327165) has the molecular formula C27H31BrO6 and a molecular weight of 531.44 g/mol. Its IUPAC name is 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 85327165
• Molecular Formula: C27H31BrO6
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.13
• IUPAC Name: 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOc1cc(C#CC(C)=CCOc2ccc(CC(OCC)C(=O)O)cc2Br)cc(OCC)c1
• InChI: InChI=1S/C27H31BrO6/c1-5-31-22-14-20(15-23(18-22)32-6-2)9-8-19(4)12-13-34-25-11-10-21(16-24(25)28)17-26(27(29)30)33-7-3/h10-12,14-16,18,26H,5-7,13,17H2,1-4H3,(H,29,30)
• InChIKey: IRBSHGOBVJCHJV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 85327165) is 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCOc1cc(C#CC(C)=CCOc2ccc(CC(OCC)C(=O)O)cc2Br)cc(OCC)c1.

What is the InChIKey of 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is IRBSHGOBVJCHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrO6/c1-5-31-22-14-20(15-23(18-22)32-6-2)9-8-19(4)12-13-34-25-11-10-21(16-24(25)28)17-26(27(29)30)33-7-3/h10-12,14-16,18,26H,5-7,13,17H2,1-4H3,(H,29,30).

What are the key properties of 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 531.44 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-4-[5-(3,5-diethoxyphenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 85327165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).