5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole

C26H27N3O — CID 123425129

IUPAC5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole
SMILESCCOc1ccc(-n2cnc3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc32)nc1
InChIInChI=1S/C26H27N3O/c1-5-30-22-13-15-25(27-17-22)29-18-28-23-16-20(10-14-24(23)29)7-6-19-8-11-21(12-9-19)26(2,3)4/h6-18H,5H2,1-4H3
InChIKeyHAUMZEFVNROPKO-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.29
Rot. Bonds5

About 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole

5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole (PubChem CID 123425129) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole.

Molecular Properties

Compound Name5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole
PubChem CID123425129
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole
SMILESCCOc1ccc(-n2cnc3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc32)nc1
InChIInChI=1S/C26H27N3O/c1-5-30-22-13-15-25(27-17-22)29-18-28-23-16-20(10-14-24(23)29)7-6-19-8-11-21(12-9-19)26(2,3)4/h6-18H,5H2,1-4H3
InChIKeyHAUMZEFVNROPKO-UHFFFAOYSA-N
XLogP6.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole?
The IUPAC name of 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole (CID 123425129) is 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole.
What is the SMILES notation for 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole?
The canonical SMILES for 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole is CCOc1ccc(-n2cnc3cc(C=Cc4ccc(C(C)(C)C)cc4)ccc32)nc1.
What is the InChIKey of 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole?
The InChIKey is HAUMZEFVNROPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-5-30-22-13-15-25(27-17-22)29-18-28-23-16-20(10-14-24(23)29)7-6-19-8-11-21(12-9-19)26(2,3)4/h6-18H,5H2,1-4H3.
What are the key properties of 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole?
5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole has a molecular weight of 397.52 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylphenyl)ethenyl]-1-(5-ethoxy-2-pyridinyl)benzimidazole is sourced from PubChem (CID 123425129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).