3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol

C23H21F3O3 — CID 58008384

IUPAC3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
SMILESCC(C)(C)c1ccc(Oc2cc(O)cc(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C23H21F3O3/c1-22(2,3)17-6-10-19(11-7-17)28-21-13-16(12-18(27)14-21)15-4-8-20(9-5-15)29-23(24,25)26/h4-14,27H,1-3H3
InChIKeyGOFTWEBYEDKVMP-UHFFFAOYSA-N
MW402.41 g/mol
LogP7.05
Rot. Bonds4

About 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol

3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol (PubChem CID 58008384) has the molecular formula C23H21F3O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
PubChem CID58008384
Molecular FormulaC23H21F3O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
SMILESCC(C)(C)c1ccc(Oc2cc(O)cc(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C23H21F3O3/c1-22(2,3)17-6-10-19(11-7-17)28-21-13-16(12-18(27)14-21)15-4-8-20(9-5-15)29-23(24,25)26/h4-14,27H,1-3H3
InChIKeyGOFTWEBYEDKVMP-UHFFFAOYSA-N
XLogP7.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol?
The IUPAC name of 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol (CID 58008384) is 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol?
The canonical SMILES for 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol is CC(C)(C)c1ccc(Oc2cc(O)cc(-c3ccc(OC(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol?
The InChIKey is GOFTWEBYEDKVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O3/c1-22(2,3)17-6-10-19(11-7-17)28-21-13-16(12-18(27)14-21)15-4-8-20(9-5-15)29-23(24,25)26/h4-14,27H,1-3H3.
What are the key properties of 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol?
3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol has a molecular weight of 402.41 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol is sourced from PubChem (CID 58008384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).