2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C26H23F3N2O2 — CID 24757993

IUPAC2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H23F3N2O2/c1-25(2,32)21-6-4-3-5-20(21)18-10-13-22-23(15-18)31-24(30-22)14-9-17-7-11-19(12-8-17)33-16-26(27,28)29/h3-15,32H,16H2,1-2H3,(H,30,31)/b14-9+
InChIKeySIQDIPPHMLPSRC-NTEUORMPSA-N
MW452.48 g/mol
LogP6.57
Rot. Bonds6

About 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 24757993) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID24757993
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H23F3N2O2/c1-25(2,32)21-6-4-3-5-20(21)18-10-13-22-23(15-18)31-24(30-22)14-9-17-7-11-19(12-8-17)33-16-26(27,28)29/h3-15,32H,16H2,1-2H3,(H,30,31)/b14-9+
InChIKeySIQDIPPHMLPSRC-NTEUORMPSA-N
XLogP6.57
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 24757993) is 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is SIQDIPPHMLPSRC-NTEUORMPSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c1-25(2,32)21-6-4-3-5-20(21)18-10-13-22-23(15-18)31-24(30-22)14-9-17-7-11-19(12-8-17)33-16-26(27,28)29/h3-15,32H,16H2,1-2H3,(H,30,31)/b14-9+.
What are the key properties of 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 452.48 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 24757993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).