3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid

C25H21F3O4 — CID 11293662

IUPAC3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1cc(Oc2ccc(C)cc2OC/C=C/c2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C25H21F3O4/c1-16-5-10-22(32-21-13-17(2)12-19(15-21)24(29)30)23(14-16)31-11-3-4-18-6-8-20(9-7-18)25(26,27)28/h3-10,12-15H,11H2,1-2H3,(H,29,30)/b4-3+
InChIKeyINCBKTIARLERPB-ONEGZZNKSA-N
MW442.43 g/mol
LogP6.90
Rot. Bonds7

About 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid

3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 11293662) has the molecular formula C25H21F3O4 and a molecular weight of 442.43 g/mol. Its IUPAC name is 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
PubChem CID11293662
Molecular FormulaC25H21F3O4
Molecular Weight442.43 g/mol
Exact Mass442.14
IUPAC Name3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1cc(Oc2ccc(C)cc2OC/C=C/c2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C25H21F3O4/c1-16-5-10-22(32-21-13-17(2)12-19(15-21)24(29)30)23(14-16)31-11-3-4-18-6-8-20(9-7-18)25(26,27)28/h3-10,12-15H,11H2,1-2H3,(H,29,30)/b4-3+
InChIKeyINCBKTIARLERPB-ONEGZZNKSA-N
XLogP6.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic 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 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The IUPAC name of 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (CID 11293662) is 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.
What is the SMILES notation for 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The canonical SMILES for 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is Cc1cc(Oc2ccc(C)cc2OC/C=C/c2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The InChIKey is INCBKTIARLERPB-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H21F3O4/c1-16-5-10-22(32-21-13-17(2)12-19(15-21)24(29)30)23(14-16)31-11-3-4-18-6-8-20(9-7-18)25(26,27)28/h3-10,12-15H,11H2,1-2H3,(H,29,30)/b4-3+.
What are the key properties of 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid has a molecular weight of 442.43 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 11293662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).