2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid

C25H19F3O4 — CID 68634480

IUPAC2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1C#CCOc1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3O4/c1-31-22-12-11-19(18-7-4-6-17(14-18)15-24(29)30)16-20(22)8-5-13-32-23-10-3-2-9-21(23)25(26,27)28/h2-4,6-7,9-12,14,16H,13,15H2,1H3,(H,29,30)
InChIKeyHGWJTXKPNZLUJV-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.44
Rot. Bonds6

About 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid

2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid (PubChem CID 68634480) has the molecular formula C25H19F3O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid
PubChem CID68634480
Molecular FormulaC25H19F3O4
Molecular Weight440.42 g/mol
Exact Mass440.12
IUPAC Name2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2cccc(CC(=O)O)c2)cc1C#CCOc1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3O4/c1-31-22-12-11-19(18-7-4-6-17(14-18)15-24(29)30)16-20(22)8-5-13-32-23-10-3-2-9-21(23)25(26,27)28/h2-4,6-7,9-12,14,16H,13,15H2,1H3,(H,29,30)
InChIKeyHGWJTXKPNZLUJV-UHFFFAOYSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid (CID 68634480) is 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid is COc1ccc(-c2cccc(CC(=O)O)c2)cc1C#CCOc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid?
The InChIKey is HGWJTXKPNZLUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O4/c1-31-22-12-11-19(18-7-4-6-17(14-18)15-24(29)30)16-20(22)8-5-13-32-23-10-3-2-9-21(23)25(26,27)28/h2-4,6-7,9-12,14,16H,13,15H2,1H3,(H,29,30).
What are the key properties of 2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid?
2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]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-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 68634480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).