2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid

C23H21F3O3S — CID 10181357

IUPAC2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid
SMILESCc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H21F3O3S/c1-14-11-16(3-9-19(14)29-13-22(27)28)4-10-20-15(2)12-21(30-20)17-5-7-18(8-6-17)23(24,25)26/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,27,28)
InChIKeyAPSHKIJUEPDIOL-UHFFFAOYSA-N
MW434.48 g/mol
LogP6.30
Rot. Bonds7

About 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid

2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid (PubChem CID 10181357) has the molecular formula C23H21F3O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid
PubChem CID10181357
Molecular FormulaC23H21F3O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid
SMILESCc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O
InChIInChI=1S/C23H21F3O3S/c1-14-11-16(3-9-19(14)29-13-22(27)28)4-10-20-15(2)12-21(30-20)17-5-7-18(8-6-17)23(24,25)26/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,27,28)
InChIKeyAPSHKIJUEPDIOL-UHFFFAOYSA-N
XLogP6.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid (CID 10181357) is 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid is Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid?
The InChIKey is APSHKIJUEPDIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O3S/c1-14-11-16(3-9-19(14)29-13-22(27)28)4-10-20-15(2)12-21(30-20)17-5-7-18(8-6-17)23(24,25)26/h3,5-9,11-12H,4,10,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid has a molecular weight of 434.48 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 10181357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).