1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone

C26H19F5N2O2 — CID 24757995

IUPAC1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H19F5N2O2/c1-16(34)20-4-2-3-5-21(20)18-9-12-22-23(14-18)33-24(32-22)13-8-17-6-10-19(11-7-17)35-15-25(27,28)26(29,30)31/h2-14H,15H2,1H3,(H,32,33)/b13-8+
InChIKeyNCUKYYGIZDMUSA-MDWZMJQESA-N
MW486.44 g/mol
LogP7.18
Rot. Bonds7

About 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone

1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 24757995) has the molecular formula C26H19F5N2O2 and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID24757995
Molecular FormulaC26H19F5N2O2
Molecular Weight486.44 g/mol
Exact Mass486.14
IUPAC Name1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C26H19F5N2O2/c1-16(34)20-4-2-3-5-21(20)18-9-12-22-23(14-18)33-24(32-22)13-8-17-6-10-19(11-7-17)35-15-25(27,28)26(29,30)31/h2-14H,15H2,1H3,(H,32,33)/b13-8+
InChIKeyNCUKYYGIZDMUSA-MDWZMJQESA-N
XLogP7.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 57.18
H-Bond Donors ≤ 51
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 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 24757995) is 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The InChIKey is NCUKYYGIZDMUSA-MDWZMJQESA-N. The full InChI is InChI=1S/C26H19F5N2O2/c1-16(34)20-4-2-3-5-21(20)18-9-12-22-23(14-18)33-24(32-22)13-8-17-6-10-19(11-7-17)35-15-25(27,28)26(29,30)31/h2-14H,15H2,1H3,(H,32,33)/b13-8+.
What are the key properties of 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 486.44 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone is sourced from PubChem (CID 24757995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).