4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile

C27H21FN4O2 — CID 10182517

IUPAC4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2OCC(F)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H21FN4O2/c1-32-18-31-16-26(32)27(28,22-9-6-19(14-29)7-10-22)17-34-25-11-8-20(15-30)12-24(25)21-4-3-5-23(13-21)33-2/h3-13,16,18H,17H2,1-2H3
InChIKeyPWSRTFMUURLVJK-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.13
Rot. Bonds7

About 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile

4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile (PubChem CID 10182517) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile
PubChem CID10182517
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile
SMILESCOc1cccc(-c2cc(C#N)ccc2OCC(F)(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H21FN4O2/c1-32-18-31-16-26(32)27(28,22-9-6-19(14-29)7-10-22)17-34-25-11-8-20(15-30)12-24(25)21-4-3-5-23(13-21)33-2/h3-13,16,18H,17H2,1-2H3
InChIKeyPWSRTFMUURLVJK-UHFFFAOYSA-N
XLogP5.13
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile (CID 10182517) is 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile is COc1cccc(-c2cc(C#N)ccc2OCC(F)(c2ccc(C#N)cc2)c2cncn2C)c1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile?
The InChIKey is PWSRTFMUURLVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-32-18-31-16-26(32)27(28,22-9-6-19(14-29)7-10-22)17-34-25-11-8-20(15-30)12-24(25)21-4-3-5-23(13-21)33-2/h3-13,16,18H,17H2,1-2H3.
What are the key properties of 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile?
4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile has a molecular weight of 452.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-2-fluoro-2-(3-methylimidazol-4-yl)ethoxy]-3-(3-methoxyphenyl)benzonitrile is sourced from PubChem (CID 10182517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).