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

C27H23F5N2O2 — CID 24758122

IUPAC2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H23F5N2O2/c1-25(2,35)21-6-4-3-5-20(21)18-10-13-22-23(15-18)34-24(33-22)14-9-17-7-11-19(12-8-17)36-16-26(28,29)27(30,31)32/h3-15,35H,16H2,1-2H3,(H,33,34)/b14-9+
InChIKeyVRPIENCRGASDQK-NTEUORMPSA-N
MW502.48 g/mol
LogP7.20
Rot. Bonds7

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

2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 24758122) has the molecular formula C27H23F5N2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is 2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID24758122
Molecular FormulaC27H23F5N2O2
Molecular Weight502.48 g/mol
Exact Mass502.17
IUPAC Name2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C27H23F5N2O2/c1-25(2,35)21-6-4-3-5-20(21)18-10-13-22-23(15-18)34-24(33-22)14-9-17-7-11-19(12-8-17)36-16-26(28,29)27(30,31)32/h3-15,35H,16H2,1-2H3,(H,33,34)/b14-9+
InChIKeyVRPIENCRGASDQK-NTEUORMPSA-N
XLogP7.20
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 24758122) is 2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is VRPIENCRGASDQK-NTEUORMPSA-N. The full InChI is InChI=1S/C27H23F5N2O2/c1-25(2,35)21-6-4-3-5-20(21)18-10-13-22-23(15-18)34-24(33-22)14-9-17-7-11-19(12-8-17)36-16-26(28,29)27(30,31)32/h3-15,35H,16H2,1-2H3,(H,33,34)/b14-9+.
What are the key properties of 2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
2-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 502.48 g/mol, XLogP of 7.20, 7 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-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 24758122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).