2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C27H22F6N2O2 — CID 24759692

IUPAC2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H22F6N2O2/c1-25(2,36)20-6-4-3-5-19(20)17-10-13-21-22(15-17)35-23(34-21)14-9-16-7-11-18(12-8-16)37-24(26(28,29)30)27(31,32)33/h3-15,24,36H,1-2H3,(H,34,35)/b14-9+
InChIKeyBNPHCKRUBAMHSZ-NTEUORMPSA-N
MW520.47 g/mol
LogP7.50
Rot. Bonds6

About 2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 24759692) has the molecular formula C27H22F6N2O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID24759692
Molecular FormulaC27H22F6N2O2
Molecular Weight520.47 g/mol
Exact Mass520.16
IUPAC Name2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H22F6N2O2/c1-25(2,36)20-6-4-3-5-19(20)17-10-13-21-22(15-17)35-23(34-21)14-9-16-7-11-18(12-8-16)37-24(26(28,29)30)27(31,32)33/h3-15,24,36H,1-2H3,(H,34,35)/b14-9+
InChIKeyBNPHCKRUBAMHSZ-NTEUORMPSA-N
XLogP7.50
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 57.50
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 24759692) is 2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is BNPHCKRUBAMHSZ-NTEUORMPSA-N. The full InChI is InChI=1S/C27H22F6N2O2/c1-25(2,36)20-6-4-3-5-19(20)17-10-13-21-22(15-17)35-23(34-21)14-9-16-7-11-18(12-8-16)37-24(26(28,29)30)27(31,32)33/h3-15,24,36H,1-2H3,(H,34,35)/b14-9+.
What are the key properties of 2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
2-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 520.47 g/mol, XLogP of 7.50, 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 24759692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).