6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile

C25H22N4O2 — CID 46701078

IUPAC6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C#N)cn2)c1OC(C)C
InChIInChI=1S/C25H22N4O2/c1-17(2)31-25-19(7-6-10-22(25)30-3)12-14-24-28-20-8-4-5-9-21(20)29(24)23-13-11-18(15-26)16-27-23/h4-14,16-17H,1-3H3/b14-12+
InChIKeyZPDWJWYJZLFFSI-WYMLVPIESA-N
MW410.48 g/mol
LogP5.26
Rot. Bonds6

About 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile

6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile (PubChem CID 46701078) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
PubChem CID46701078
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C#N)cn2)c1OC(C)C
InChIInChI=1S/C25H22N4O2/c1-17(2)31-25-19(7-6-10-22(25)30-3)12-14-24-28-20-8-4-5-9-21(20)29(24)23-13-11-18(15-26)16-27-23/h4-14,16-17H,1-3H3/b14-12+
InChIKeyZPDWJWYJZLFFSI-WYMLVPIESA-N
XLogP5.26
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile (CID 46701078) is 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile is COc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C#N)cn2)c1OC(C)C.
What is the InChIKey of 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZPDWJWYJZLFFSI-WYMLVPIESA-N. The full InChI is InChI=1S/C25H22N4O2/c1-17(2)31-25-19(7-6-10-22(25)30-3)12-14-24-28-20-8-4-5-9-21(20)29(24)23-13-11-18(15-26)16-27-23/h4-14,16-17H,1-3H3/b14-12+.
What are the key properties of 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile?
6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 410.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 46701078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).