2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid

C25H18BrF3O4 — CID 71167740

IUPAC2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCC#Cc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C25H18BrF3O4/c1-16-11-22(8-9-23(16)33-15-24(30)31)32-10-2-3-17-12-19(14-21(26)13-17)18-4-6-20(7-5-18)25(27,28)29/h4-9,11-14H,10,15H2,1H3,(H,30,31)
InChIKeyVKXAKKBIGVQHEJ-UHFFFAOYSA-N
MW519.31 g/mol
LogP6.34
Rot. Bonds6

About 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid

2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid (PubChem CID 71167740) has the molecular formula C25H18BrF3O4 and a molecular weight of 519.31 g/mol. Its IUPAC name is 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid
PubChem CID71167740
Molecular FormulaC25H18BrF3O4
Molecular Weight519.31 g/mol
Exact Mass518.03
IUPAC Name2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCC#Cc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C25H18BrF3O4/c1-16-11-22(8-9-23(16)33-15-24(30)31)32-10-2-3-17-12-19(14-21(26)13-17)18-4-6-20(7-5-18)25(27,28)29/h4-9,11-14H,10,15H2,1H3,(H,30,31)
InChIKeyVKXAKKBIGVQHEJ-UHFFFAOYSA-N
XLogP6.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.31
LogP ≤ 56.34
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-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid (CID 71167740) is 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCC#Cc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid?
The InChIKey is VKXAKKBIGVQHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF3O4/c1-16-11-22(8-9-23(16)33-15-24(30)31)32-10-2-3-17-12-19(14-21(26)13-17)18-4-6-20(7-5-18)25(27,28)29/h4-9,11-14H,10,15H2,1H3,(H,30,31).
What are the key properties of 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid?
2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid has a molecular weight of 519.31 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 71167740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).