3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile

C26H18ClFN4O2 — CID 10183850

IUPAC3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile
SMILESCn1cncc1C(O)(COc1ccc(C#N)cc1-c1ccc(F)c(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C26H18ClFN4O2/c1-32-16-31-14-25(32)26(33,20-6-2-17(12-29)3-7-20)15-34-24-9-4-18(13-30)10-21(24)19-5-8-23(28)22(27)11-19/h2-11,14,16,33H,15H2,1H3
InChIKeyPZLIDEYPLSJOBU-UHFFFAOYSA-N
MW472.91 g/mol
LogP4.94
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile

3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile (PubChem CID 10183850) has the molecular formula C26H18ClFN4O2 and a molecular weight of 472.91 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile
PubChem CID10183850
Molecular FormulaC26H18ClFN4O2
Molecular Weight472.91 g/mol
Exact Mass472.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile
SMILESCn1cncc1C(O)(COc1ccc(C#N)cc1-c1ccc(F)c(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C26H18ClFN4O2/c1-32-16-31-14-25(32)26(33,20-6-2-17(12-29)3-7-20)15-34-24-9-4-18(13-30)10-21(24)19-5-8-23(28)22(27)11-19/h2-11,14,16,33H,15H2,1H3
InChIKeyPZLIDEYPLSJOBU-UHFFFAOYSA-N
XLogP4.94
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile (CID 10183850) is 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile is Cn1cncc1C(O)(COc1ccc(C#N)cc1-c1ccc(F)c(Cl)c1)c1ccc(C#N)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile?
The InChIKey is PZLIDEYPLSJOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O2/c1-32-16-31-14-25(32)26(33,20-6-2-17(12-29)3-7-20)15-34-24-9-4-18(13-30)10-21(24)19-5-8-23(28)22(27)11-19/h2-11,14,16,33H,15H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile?
3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile has a molecular weight of 472.91 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 10183850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).