1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole

C25H24ClN3O2 — CID 58477815

IUPAC1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(Cl)cn2)c1OCC(C)C
InChIInChI=1S/C25H24ClN3O2/c1-17(2)16-31-25-18(7-6-10-22(25)30-3)11-13-24-28-20-8-4-5-9-21(20)29(24)23-14-12-19(26)15-27-23/h4-15,17H,16H2,1-3H3/b13-11+
InChIKeyYWLNDEUMYLYXIF-ACCUITESSA-N
MW433.94 g/mol
LogP6.29
Rot. Bonds7

About 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole

1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole (PubChem CID 58477815) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole
PubChem CID58477815
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Name1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(Cl)cn2)c1OCC(C)C
InChIInChI=1S/C25H24ClN3O2/c1-17(2)16-31-25-18(7-6-10-22(25)30-3)11-13-24-28-20-8-4-5-9-21(20)29(24)23-14-12-19(26)15-27-23/h4-15,17H,16H2,1-3H3/b13-11+
InChIKeyYWLNDEUMYLYXIF-ACCUITESSA-N
XLogP6.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole (CID 58477815) is 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole is COc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(Cl)cn2)c1OCC(C)C.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole?
The InChIKey is YWLNDEUMYLYXIF-ACCUITESSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-17(2)16-31-25-18(7-6-10-22(25)30-3)11-13-24-28-20-8-4-5-9-21(20)29(24)23-14-12-19(26)15-27-23/h4-15,17H,16H2,1-3H3/b13-11+.
What are the key properties of 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole?
1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole has a molecular weight of 433.94 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole is sourced from PubChem (CID 58477815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).