4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile

C27H22N4O — CID 11430037

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1
InChIInChI=1S/C27H22N4O/c1-19-3-8-22(9-4-19)25-13-21(15-29)7-12-24(25)17-32-27(26-16-30-18-31(26)2)23-10-5-20(14-28)6-11-23/h3-13,16,18,27H,17H2,1-2H3
InChIKeyZNTACQUWCXYLEF-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.45
Rot. Bonds6

About 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile (PubChem CID 11430037) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile
PubChem CID11430037
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1
InChIInChI=1S/C27H22N4O/c1-19-3-8-22(9-4-19)25-13-21(15-29)7-12-24(25)17-32-27(26-16-30-18-31(26)2)23-10-5-20(14-28)6-11-23/h3-13,16,18,27H,17H2,1-2H3
InChIKeyZNTACQUWCXYLEF-UHFFFAOYSA-N
XLogP5.45
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile (CID 11430037) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile is Cc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile?
The InChIKey is ZNTACQUWCXYLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-19-3-8-22(9-4-19)25-13-21(15-29)7-12-24(25)17-32-27(26-16-30-18-31(26)2)23-10-5-20(14-28)6-11-23/h3-13,16,18,27H,17H2,1-2H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile has a molecular weight of 418.50 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(4-methylphenyl)benzonitrile is sourced from PubChem (CID 11430037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).