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

C25H19F3O4 — CID 11270609

IUPAC3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
SMILESCc1cc(Oc2ccc(C)cc2OCC#Cc2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C25H19F3O4/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/h5-10,12-15H,11H2,1-2H3,(H,29,30)
InChIKeyNWXZQSDKGZNHOQ-UHFFFAOYSA-N
MW440.42 g/mol
LogP6.24
Rot. Bonds5

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

3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid (PubChem CID 11270609) has the molecular formula C25H19F3O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is 3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
PubChem CID11270609
Molecular FormulaC25H19F3O4
Molecular Weight440.42 g/mol
Exact Mass440.12
IUPAC Name3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
SMILESCc1cc(Oc2ccc(C)cc2OCC#Cc2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C25H19F3O4/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/h5-10,12-15H,11H2,1-2H3,(H,29,30)
InChIKeyNWXZQSDKGZNHOQ-UHFFFAOYSA-N
XLogP6.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]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-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The IUPAC name of 3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid (CID 11270609) is 3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid.
What is the SMILES notation for 3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The canonical SMILES for 3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid is Cc1cc(Oc2ccc(C)cc2OCC#Cc2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The InChIKey is NWXZQSDKGZNHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O4/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/h5-10,12-15H,11H2,1-2H3,(H,29,30).
What are the key properties of 3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
3-methyl-5-[4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid has a molecular weight of 440.42 g/mol, XLogP of 6.24, 5 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-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid is sourced from PubChem (CID 11270609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).