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

C25H22F6O6 — CID 85332516

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

3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 85332516) has the molecular formula C25H22F6O6 and a molecular weight of 532.43 g/mol. Its IUPAC name is 3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 85332516
• Molecular Formula: C25H22F6O6
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.13
• IUPAC Name: 3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCC=C(C)C#Cc2cc(OC(F)(F)F)cc(OC(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C25H22F6O6/c1-3-34-22(23(32)33)14-17-6-8-19(9-7-17)35-11-10-16(2)4-5-18-12-20(36-24(26,27)28)15-21(13-18)37-25(29,30)31/h6-10,12-13,15,22H,3,11,14H2,1-2H3,(H,32,33)
• InChIKey: DRFAWXBERLNUPY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	5.89
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-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 85332516) is 3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCC=C(C)C#Cc2cc(OC(F)(F)F)cc(OC(F)(F)F)c2)cc1)C(=O)O.

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

The InChIKey is DRFAWXBERLNUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6O6/c1-3-34-22(23(32)33)14-17-6-8-19(9-7-17)35-11-10-16(2)4-5-18-12-20(36-24(26,27)28)15-21(13-18)37-25(29,30)31/h6-10,12-13,15,22H,3,11,14H2,1-2H3,(H,32,33).

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

3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 532.43 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[3,5-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 85332516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).