2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol

C23H21F3O5 — CID 71212964

IUPAC2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol
SMILESCCOc1cc(CC(O)O)cc(Oc2cccc(-c3cccc(OC(F)(F)F)c3)c2)c1
InChIInChI=1S/C23H21F3O5/c1-2-29-20-9-15(11-22(27)28)10-21(14-20)30-18-7-3-5-16(12-18)17-6-4-8-19(13-17)31-23(24,25)26/h3-10,12-14,22,27-28H,2,11H2,1H3
InChIKeyKDFNGBHVTYHUCZ-UHFFFAOYSA-N
MW434.41 g/mol
LogP5.30
Rot. Bonds8

About 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol

2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol (PubChem CID 71212964) has the molecular formula C23H21F3O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol
PubChem CID71212964
Molecular FormulaC23H21F3O5
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol
SMILESCCOc1cc(CC(O)O)cc(Oc2cccc(-c3cccc(OC(F)(F)F)c3)c2)c1
InChIInChI=1S/C23H21F3O5/c1-2-29-20-9-15(11-22(27)28)10-21(14-20)30-18-7-3-5-16(12-18)17-6-4-8-19(13-17)31-23(24,25)26/h3-10,12-14,22,27-28H,2,11H2,1H3
InChIKeyKDFNGBHVTYHUCZ-UHFFFAOYSA-N
XLogP5.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol 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-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol?
The IUPAC name of 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol (CID 71212964) is 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol.
What is the SMILES notation for 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol?
The canonical SMILES for 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol is CCOc1cc(CC(O)O)cc(Oc2cccc(-c3cccc(OC(F)(F)F)c3)c2)c1.
What is the InChIKey of 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol?
The InChIKey is KDFNGBHVTYHUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O5/c1-2-29-20-9-15(11-22(27)28)10-21(14-20)30-18-7-3-5-16(12-18)17-6-4-8-19(13-17)31-23(24,25)26/h3-10,12-14,22,27-28H,2,11H2,1H3.
What are the key properties of 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol?
2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol has a molecular weight of 434.41 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-5-[3-[3-(trifluoromethoxy)phenyl]phenoxy]phenyl]ethane-1,1-diol is sourced from PubChem (CID 71212964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).