2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene

C26H25F3O3 — CID 90919320

IUPAC2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCOC=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H25F3O3/c1-25(2,3)21-9-13-22(14-10-21)31-24-17-20(6-5-19(24)15-16-30-4)18-7-11-23(12-8-18)32-26(27,28)29/h5-17H,1-4H3
InChIKeyMCYPFNZVSOYTJW-UHFFFAOYSA-N
MW442.48 g/mol
LogP7.96
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene

2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 90919320) has the molecular formula C26H25F3O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID90919320
Molecular FormulaC26H25F3O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCOC=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H25F3O3/c1-25(2,3)21-9-13-22(14-10-21)31-24-17-20(6-5-19(24)15-16-30-4)18-7-11-23(12-8-18)32-26(27,28)29/h5-17H,1-4H3
InChIKeyMCYPFNZVSOYTJW-UHFFFAOYSA-N
XLogP7.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008029
[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 58007706
(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 89139566
2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde
CID 58008239
(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
CID 89139577
3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
CID 58008384
2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 143874982
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008125
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
2,4-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]phenoxy]benzene
CID 67122277
1-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 58007699

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene (CID 90919320) is 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene is COC=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is MCYPFNZVSOYTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O3/c1-25(2,3)21-9-13-22(14-10-21)31-24-17-20(6-5-19(24)15-16-30-4)18-7-11-23(12-8-18)32-26(27,28)29/h5-17H,1-4H3.
What are the key properties of 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene?
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 442.48 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 90919320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).