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

C23H15F3O4 — CID 23122341

IUPAC3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(OCC#Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H15F3O4/c24-23(25,26)18-11-9-16(10-12-18)4-3-13-29-19-6-2-8-21(15-19)30-20-7-1-5-17(14-20)22(27)28/h1-2,5-12,14-15H,13H2,(H,27,28)
InChIKeyPSKFAXXNYUCIDU-UHFFFAOYSA-N
MW412.36 g/mol
LogP5.63
Rot. Bonds5

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

3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid (PubChem CID 23122341) has the molecular formula C23H15F3O4 and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
PubChem CID23122341
Molecular FormulaC23H15F3O4
Molecular Weight412.36 g/mol
Exact Mass412.09
IUPAC Name3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(OCC#Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H15F3O4/c24-23(25,26)18-11-9-16(10-12-18)4-3-13-29-19-6-2-8-21(15-19)30-20-7-1-5-17(14-20)22(27)28/h1-2,5-12,14-15H,13H2,(H,27,28)
InChIKeyPSKFAXXNYUCIDU-UHFFFAOYSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[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

Related Compounds

3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669942
3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122355
3-[2-chloro-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]-5-methylbenzoic acid
CID 23122318
3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid
CID 23122298
methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate
CID 23122339
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915
N-(2-benzamidoethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 38231454
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The IUPAC name of 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid (CID 23122341) is 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The canonical SMILES for 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid is O=C(O)c1cccc(Oc2cccc(OCC#Cc3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
The InChIKey is PSKFAXXNYUCIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4/c24-23(25,26)18-11-9-16(10-12-18)4-3-13-29-19-6-2-8-21(15-19)30-20-7-1-5-17(14-20)22(27)28/h1-2,5-12,14-15H,13H2,(H,27,28).
What are the key properties of 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid?
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid has a molecular weight of 412.36 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid is sourced from PubChem (CID 23122341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).