3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile

C27H20N4O3 — CID 11705038

IUPAC3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H20N4O3/c28-11-19-1-3-20(4-2-19)14-31-17-30-13-24(31)16-32-15-23-6-5-21(12-29)9-25(23)22-7-8-26-27(10-22)34-18-33-26/h1-10,13,17H,14-16,18H2
InChIKeyRRLPKUJYAGTYEF-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.79
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile

3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile (PubChem CID 11705038) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile
PubChem CID11705038
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H20N4O3/c28-11-19-1-3-20(4-2-19)14-31-17-30-13-24(31)16-32-15-23-6-5-21(12-29)9-25(23)22-7-8-26-27(10-22)34-18-33-26/h1-10,13,17H,14-16,18H2
InChIKeyRRLPKUJYAGTYEF-UHFFFAOYSA-N
XLogP4.79
TPSA93.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile (CID 11705038) is 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile is N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile?
The InChIKey is RRLPKUJYAGTYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c28-11-19-1-3-20(4-2-19)14-31-17-30-13-24(31)16-32-15-23-6-5-21(12-29)9-25(23)22-7-8-26-27(10-22)34-18-33-26/h1-10,13,17H,14-16,18H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile?
3-(1,3-benzodioxol-5-yl)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile has a molecular weight of 448.48 g/mol, XLogP of 4.79, 7 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-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methoxymethyl]benzonitrile is sourced from PubChem (CID 11705038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).