3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile

C27H21ClN4O — CID 11430910

IUPAC3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCc1ncc(C(OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2ccc(C#N)cc2)n1C
InChIInChI=1S/C27H21ClN4O/c1-18-31-16-26(32(18)2)27(21-9-6-19(14-29)7-10-21)33-17-23-11-8-20(15-30)12-25(23)22-4-3-5-24(28)13-22/h3-13,16,27H,17H2,1-2H3
InChIKeyWTJPUKFCGJXECG-UHFFFAOYSA-N
MW452.95 g/mol
LogP6.10
Rot. Bonds6

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

3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile (PubChem CID 11430910) has the molecular formula C27H21ClN4O and a molecular weight of 452.95 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile
PubChem CID11430910
Molecular FormulaC27H21ClN4O
Molecular Weight452.95 g/mol
Exact Mass452.14
IUPAC Name3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile
SMILESCc1ncc(C(OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2ccc(C#N)cc2)n1C
InChIInChI=1S/C27H21ClN4O/c1-18-31-16-26(32(18)2)27(21-9-6-19(14-29)7-10-21)33-17-23-11-8-20(15-30)12-25(23)22-4-3-5-24(28)13-22/h3-13,16,27H,17H2,1-2H3
InChIKeyWTJPUKFCGJXECG-UHFFFAOYSA-N
XLogP6.10
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.95
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile?
The IUPAC name of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile (CID 11430910) is 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile?
The canonical SMILES for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile is Cc1ncc(C(OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2ccc(C#N)cc2)n1C.
What is the InChIKey of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile?
The InChIKey is WTJPUKFCGJXECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O/c1-18-31-16-26(32(18)2)27(21-9-6-19(14-29)7-10-21)33-17-23-11-8-20(15-30)12-25(23)22-4-3-5-24(28)13-22/h3-13,16,27H,17H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile?
3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile has a molecular weight of 452.95 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[[(4-cyanophenyl)-(2,3-dimethylimidazol-4-yl)methoxy]methyl]benzonitrile is sourced from PubChem (CID 11430910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).