6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile

C26H24N4O2 — CID 46701080

IUPAC6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(/C=C\c2nc3ccccc3n2-c2ccc(C#N)cn2)c1OCC(C)C
InChIInChI=1S/C26H24N4O2/c1-18(2)17-32-26-20(7-6-10-23(26)31-3)12-14-25-29-21-8-4-5-9-22(21)30(25)24-13-11-19(15-27)16-28-24/h4-14,16,18H,17H2,1-3H3/b14-12-
InChIKeyRUBUZRHPXAQCDX-OWBHPGMISA-N
MW424.50 g/mol
LogP5.51
Rot. Bonds7

About 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile

6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile (PubChem CID 46701080) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
PubChem CID46701080
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
SMILESCOc1cccc(/C=C\c2nc3ccccc3n2-c2ccc(C#N)cn2)c1OCC(C)C
InChIInChI=1S/C26H24N4O2/c1-18(2)17-32-26-20(7-6-10-23(26)31-3)12-14-25-29-21-8-4-5-9-22(21)30(25)24-13-11-19(15-27)16-28-24/h4-14,16,18H,17H2,1-3H3/b14-12-
InChIKeyRUBUZRHPXAQCDX-OWBHPGMISA-N
XLogP5.51
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile (CID 46701080) is 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile is COc1cccc(/C=C\c2nc3ccccc3n2-c2ccc(C#N)cn2)c1OCC(C)C.
What is the InChIKey of 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is RUBUZRHPXAQCDX-OWBHPGMISA-N. The full InChI is InChI=1S/C26H24N4O2/c1-18(2)17-32-26-20(7-6-10-23(26)31-3)12-14-25-29-21-8-4-5-9-22(21)30(25)24-13-11-19(15-27)16-28-24/h4-14,16,18H,17H2,1-3H3/b14-12-.
What are the key properties of 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile?
6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 424.50 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 46701080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).