3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile

C28H22N4O3 — CID 11178719

IUPAC3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCc1ncc(C(OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2ccc(C#N)cc2)n1C
InChIInChI=1S/C28H22N4O3/c1-18-31-15-25(32(18)2)28(21-6-3-19(13-29)4-7-21)33-16-23-8-5-20(14-30)11-24(23)22-9-10-26-27(12-22)35-17-34-26/h3-12,15,28H,16-17H2,1-2H3
InChIKeyKLNLNTKIKMROQI-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.17
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile

3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile (PubChem CID 11178719) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile
PubChem CID11178719
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCc1ncc(C(OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2ccc(C#N)cc2)n1C
InChIInChI=1S/C28H22N4O3/c1-18-31-15-25(32(18)2)28(21-6-3-19(13-29)4-7-21)33-16-23-8-5-20(14-30)11-24(23)22-9-10-26-27(12-22)35-17-34-26/h3-12,15,28H,16-17H2,1-2H3
InChIKeyKLNLNTKIKMROQI-UHFFFAOYSA-N
XLogP5.17
TPSA93.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile (CID 11178719) is 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile is Cc1ncc(C(OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2ccc(C#N)cc2)n1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile?
The InChIKey is KLNLNTKIKMROQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-18-31-15-25(32(18)2)28(21-6-3-19(13-29)4-7-21)33-16-23-8-5-20(14-30)11-24(23)22-9-10-26-27(12-22)35-17-34-26/h3-12,15,28H,16-17H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile?
3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile has a molecular weight of 462.51 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile is sourced from PubChem (CID 11178719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).