4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile

C27H24ClN3O2 — CID 10226337

IUPAC4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCCOc1cccc(-c2cc(Cl)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H24ClN3O2/c1-3-32-24-6-4-5-21(13-24)25-14-23(28)12-11-22(25)17-33-27(26-16-30-18-31(26)2)20-9-7-19(15-29)8-10-20/h4-14,16,18,27H,3,17H2,1-2H3
InChIKeyBXKCFYNBNACCKW-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.32
Rot. Bonds8

About 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 10226337) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID10226337
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCCOc1cccc(-c2cc(Cl)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H24ClN3O2/c1-3-32-24-6-4-5-21(13-24)25-14-23(28)12-11-22(25)17-33-27(26-16-30-18-31(26)2)20-9-7-19(15-29)8-10-20/h4-14,16,18,27H,3,17H2,1-2H3
InChIKeyBXKCFYNBNACCKW-UHFFFAOYSA-N
XLogP6.32
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]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 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 10226337) is 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is CCOc1cccc(-c2cc(Cl)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1.
What is the InChIKey of 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is BXKCFYNBNACCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c1-3-32-24-6-4-5-21(13-24)25-14-23(28)12-11-22(25)17-33-27(26-16-30-18-31(26)2)20-9-7-19(15-29)8-10-20/h4-14,16,18,27H,3,17H2,1-2H3.
What are the key properties of 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 457.96 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(3-ethoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 10226337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).