2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid

C25H19F3O4 — CID 59218903

About 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid

2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid (PubChem CID 59218903) has the molecular formula C25H19F3O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid
• PubChem CID: 59218903
• Molecular Formula: C25H19F3O4
• Molecular Weight: 440.42 g/mol
• Exact Mass: 440.12
• IUPAC Name: 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid
• SMILES: COc1ccc(-c2cccc(CC(=O)O)c2)cc1OCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H19F3O4/c1-31-22-11-10-20(19-8-2-6-18(13-19)15-24(29)30)16-23(22)32-12-4-7-17-5-3-9-21(14-17)25(26,27)28/h2-3,5-6,8-11,13-14,16H,12,15H2,1H3,(H,29,30)
• InChIKey: OQCBRFFHLIVKQW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.42
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid (CID 59218903) is 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid is COc1ccc(-c2cccc(CC(=O)O)c2)cc1OCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid?

The InChIKey is OQCBRFFHLIVKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O4/c1-31-22-11-10-20(19-8-2-6-18(13-19)15-24(29)30)16-23(22)32-12-4-7-17-5-3-9-21(14-17)25(26,27)28/h2-3,5-6,8-11,13-14,16H,12,15H2,1H3,(H,29,30).

What are the key properties of 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid?

2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid has a molecular weight of 440.42 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-methoxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59218903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).