5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile

C32H24N4O — CID 70135036

IUPAC5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(-c2ccccc2-c2ccccc2)c(C#N)c1
InChIInChI=1S/C32H24N4O/c1-36-22-35-20-31(36)32(37-21-24-13-11-23(18-33)12-14-24)26-15-16-29(27(17-26)19-34)30-10-6-5-9-28(30)25-7-3-2-4-8-25/h2-17,20,22,32H,21H2,1H3
InChIKeyZVBOVPATFBKILH-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.80
Rot. Bonds7

About 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile

5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile (PubChem CID 70135036) has the molecular formula C32H24N4O and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile
PubChem CID70135036
Molecular FormulaC32H24N4O
Molecular Weight480.57 g/mol
Exact Mass480.20
IUPAC Name5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(-c2ccccc2-c2ccccc2)c(C#N)c1
InChIInChI=1S/C32H24N4O/c1-36-22-35-20-31(36)32(37-21-24-13-11-23(18-33)12-14-24)26-15-16-29(27(17-26)19-34)30-10-6-5-9-28(30)25-7-3-2-4-8-25/h2-17,20,22,32H,21H2,1H3
InChIKeyZVBOVPATFBKILH-UHFFFAOYSA-N
XLogP6.80
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile?
The IUPAC name of 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile (CID 70135036) is 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile.
What is the SMILES notation for 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile?
The canonical SMILES for 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(-c2ccccc2-c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile?
The InChIKey is ZVBOVPATFBKILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O/c1-36-22-35-20-31(36)32(37-21-24-13-11-23(18-33)12-14-24)26-15-16-29(27(17-26)19-34)30-10-6-5-9-28(30)25-7-3-2-4-8-25/h2-17,20,22,32H,21H2,1H3.
What are the key properties of 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile?
5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile has a molecular weight of 480.57 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile is sourced from PubChem (CID 70135036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).