3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol

C26H23F3N2O — CID 67165754

IUPAC3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol
SMILESCC(C)(C)c1ccc(C=Cc2nc3cc(-c4cccc(O)c4)c(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C26H23F3N2O/c1-25(2,3)18-10-7-16(8-11-18)9-12-24-30-22-14-20(17-5-4-6-19(32)13-17)21(26(27,28)29)15-23(22)31-24/h4-15,32H,1-3H3,(H,30,31)
InChIKeyREJGNEWSESJCKL-UHFFFAOYSA-N
MW436.48 g/mol
LogP7.42
Rot. Bonds3

About 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol

3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol (PubChem CID 67165754) has the molecular formula C26H23F3N2O and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol.

Molecular Properties

Compound Name3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol
PubChem CID67165754
Molecular FormulaC26H23F3N2O
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol
SMILESCC(C)(C)c1ccc(C=Cc2nc3cc(-c4cccc(O)c4)c(C(F)(F)F)cc3[nH]2)cc1
InChIInChI=1S/C26H23F3N2O/c1-25(2,3)18-10-7-16(8-11-18)9-12-24-30-22-14-20(17-5-4-6-19(32)13-17)21(26(27,28)29)15-23(22)31-24/h4-15,32H,1-3H3,(H,30,31)
InChIKeyREJGNEWSESJCKL-UHFFFAOYSA-N
XLogP7.42
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol?
The IUPAC name of 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol (CID 67165754) is 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol.
What is the SMILES notation for 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol?
The canonical SMILES for 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol is CC(C)(C)c1ccc(C=Cc2nc3cc(-c4cccc(O)c4)c(C(F)(F)F)cc3[nH]2)cc1.
What is the InChIKey of 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol?
The InChIKey is REJGNEWSESJCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O/c1-25(2,3)18-10-7-16(8-11-18)9-12-24-30-22-14-20(17-5-4-6-19(32)13-17)21(26(27,28)29)15-23(22)31-24/h4-15,32H,1-3H3,(H,30,31).
What are the key properties of 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol?
3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol has a molecular weight of 436.48 g/mol, XLogP of 7.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-tert-butylphenyl)ethenyl]-6-(trifluoromethyl)-1H-benzimidazol-5-yl]phenol is sourced from PubChem (CID 67165754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).