ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate

C25H19F3N2O2 — CID 59007926

IUPACethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H19F3N2O2/c1-2-32-24(31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15H,2H2,1H3,(H,29,30)/b14-9+
InChIKeyLKYJZALHPLXMQH-NTEUORMPSA-N
MW436.43 g/mol
LogP6.60
Rot. Bonds5

About ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate

ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate (PubChem CID 59007926) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate
PubChem CID59007926
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Nameethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H19F3N2O2/c1-2-32-24(31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15H,2H2,1H3,(H,29,30)/b14-9+
InChIKeyLKYJZALHPLXMQH-NTEUORMPSA-N
XLogP6.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate?
The IUPAC name of ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate (CID 59007926) is ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate.
What is the SMILES notation for ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate?
The canonical SMILES for ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate is CCOC(=O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate?
The InChIKey is LKYJZALHPLXMQH-NTEUORMPSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c1-2-32-24(31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15H,2H2,1H3,(H,29,30)/b14-9+.
What are the key properties of ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate?
ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate has a molecular weight of 436.43 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzoate is sourced from PubChem (CID 59007926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).