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

C27H20N4O3 — CID 10138658

IUPAC3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1
InChIInChI=1S/C27H20N4O3/c1-31-16-30-14-24(31)27(20-5-2-18(12-28)3-6-20)32-15-22-7-4-19(13-29)10-23(22)21-8-9-25-26(11-21)34-17-33-25/h2-11,14,16,27H,15,17H2,1H3
InChIKeyCJOWDGQKVQMHOD-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.87
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile (PubChem CID 10138658) 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-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
PubChem CID10138658
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1
InChIInChI=1S/C27H20N4O3/c1-31-16-30-14-24(31)27(20-5-2-18(12-28)3-6-20)32-15-22-7-4-19(13-29)10-23(22)21-8-9-25-26(11-21)34-17-33-25/h2-11,14,16,27H,15,17H2,1H3
InChIKeyCJOWDGQKVQMHOD-UHFFFAOYSA-N
XLogP4.87
TPSA93.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-ethoxyphenyl)benzonitrile
CID 10195107
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 10238214
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-methoxyphenyl)benzonitrile
CID 11247532
4-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11305084
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 11431774
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-[3-(methoxymethyl)phenyl]benzonitrile
CID 11453686
4-{[(3-chloro-4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11454168
5-(((4-Cyanophenyl)(1-methyl-1h-imidazol-5-yl)methoxy)methyl)-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile
CID 10206356
3-(2H-1,3-benzodioxol-5-yl)-4-{[(4-cyanophenyl)(1,2-dimethyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 11178719
4-{[(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11189976
4-({[4-amino-2-(3-methoxyphenyl)phenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 11327727
4-{[(S)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11327980

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile (CID 10138658) is 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
The InChIKey is CJOWDGQKVQMHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O3/c1-31-16-30-14-24(31)27(20-5-2-18(12-28)3-6-20)32-15-22-7-4-19(13-29)10-23(22)21-8-9-25-26(11-21)34-17-33-25/h2-11,14,16,27H,15,17H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile?
3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile has a molecular weight of 448.48 g/mol, XLogP of 4.87, 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)-(3-methylimidazol-4-yl)methoxy]methyl]benzonitrile is sourced from PubChem (CID 10138658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).