2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

C25H20BrF3O4 — CID 69004195

IUPAC2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H20BrF3O4/c1-16-14-21(10-11-23(16)33-15-24(30)31)32-13-12-22(18-4-8-20(26)9-5-18)17-2-6-19(7-3-17)25(27,28)29/h2-12,14H,13,15H2,1H3,(H,30,31)
InChIKeyOAUQFINJBYAYGH-UHFFFAOYSA-N
MW521.33 g/mol
LogP6.75
Rot. Bonds8

About 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 69004195) has the molecular formula C25H20BrF3O4 and a molecular weight of 521.33 g/mol. Its IUPAC name is 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
PubChem CID69004195
Molecular FormulaC25H20BrF3O4
Molecular Weight521.33 g/mol
Exact Mass520.05
IUPAC Name2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H20BrF3O4/c1-16-14-21(10-11-23(16)33-15-24(30)31)32-13-12-22(18-4-8-20(26)9-5-18)17-2-6-19(7-3-17)25(27,28)29/h2-12,14H,13,15H2,1H3,(H,30,31)
InChIKeyOAUQFINJBYAYGH-UHFFFAOYSA-N
XLogP6.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.33
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate
CID 163382581
2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
CID 158737907
3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid
CID 87464150
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
2-[4-[(Z)-3-(4-tert-butylphenyl)-3-[4-[3-[2-hydroxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 23633631
methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate
CID 86629299
2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 163775035
2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 129167647
2-[4-[3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67145292
2-[2-methyl-4-[(E)-3-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]propanoic acid
CID 67146537
2-[4-[(E)-3-(4-bromophenyl)-3-[4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10008920

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 69004195) is 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is OAUQFINJBYAYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3O4/c1-16-14-21(10-11-23(16)33-15-24(30)31)32-13-12-22(18-4-8-20(26)9-5-18)17-2-6-19(7-3-17)25(27,28)29/h2-12,14H,13,15H2,1H3,(H,30,31).
What are the key properties of 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 521.33 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 69004195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).