1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol

C26H27F3O3 — CID 58007699

IUPAC1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol
SMILESCC(O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27F3O3/c1-17(30)23-15-20(19-7-12-22(13-8-19)32-26(27,28)29)9-14-24(23)31-16-18-5-10-21(11-6-18)25(2,3)4/h5-15,17,30H,16H2,1-4H3
InChIKeyWZFBOZFMZNTOHV-UHFFFAOYSA-N
MW444.49 g/mol
LogP7.18
Rot. Bonds6

About 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol

1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol (PubChem CID 58007699) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol
PubChem CID58007699
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol
SMILESCC(O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H27F3O3/c1-17(30)23-15-20(19-7-12-22(13-8-19)32-26(27,28)29)9-14-24(23)31-16-18-5-10-21(11-6-18)25(2,3)4/h5-15,17,30H,16H2,1-4H3
InChIKeyWZFBOZFMZNTOHV-UHFFFAOYSA-N
XLogP7.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008144
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 58007706
2-[(4-chlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 58007960
3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
CID 58008384
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073
2-phenylmethoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171921767
3-[2-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 67444349
N-[(4-tert-butylphenyl)methyl]-4-propoxy-3-[4-(trifluoromethoxy)phenyl]aniline
CID 59820876
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
CID 58007904
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol?
The IUPAC name of 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol (CID 58007699) is 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol?
The canonical SMILES for 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol is CC(O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol?
The InChIKey is WZFBOZFMZNTOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-17(30)23-15-20(19-7-12-22(13-8-19)32-26(27,28)29)9-14-24(23)31-16-18-5-10-21(11-6-18)25(2,3)4/h5-15,17,30H,16H2,1-4H3.
What are the key properties of 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol?
1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol has a molecular weight of 444.49 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol is sourced from PubChem (CID 58007699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).