hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C22H24ClF3O4 — CID 12797873

IUPAChexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCCCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H24ClF3O4/c1-3-4-5-6-13-28-21(27)15(2)29-17-8-10-18(11-9-17)30-20-12-7-16(14-19(20)23)22(24,25)26/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyHXDRIJZYBRODJG-UHFFFAOYSA-N
MW444.88 g/mol
LogP7.04
Rot. Bonds10

About hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 12797873) has the molecular formula C22H24ClF3O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namehexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID12797873
Molecular FormulaC22H24ClF3O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Namehexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCCCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H24ClF3O4/c1-3-4-5-6-13-28-21(27)15(2)29-17-8-10-18(11-9-17)30-20-12-7-16(14-19(20)23)22(24,25)26/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyHXDRIJZYBRODJG-UHFFFAOYSA-N
XLogP7.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.88
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate 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 hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 12797873) is hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CCCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is HXDRIJZYBRODJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3O4/c1-3-4-5-6-13-28-21(27)15(2)29-17-8-10-18(11-9-17)30-20-12-7-16(14-19(20)23)22(24,25)26/h7-12,14-15H,3-6,13H2,1-2H3.
What are the key properties of hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 444.88 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 12797873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).