2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile

C37H27F3N6O3 — CID 160758157

IUPAC2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESCC(=O)c1ccccc1Oc1cc(Cn2ccnc2)ccc1C#N.N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15N3O2.C18H12F3N3O/c1-14(23)17-4-2-3-5-18(17)24-19-10-15(6-7-16(19)11-20)12-22-9-8-21-13-22;19-18(20,21)15-2-1-3-16(9-15)25-17-8-13(4-5-14(17)10-22)11-24-7-6-23-12-24/h2-10,13H,12H2,1H3;1-9,12H,11H2
InChIKeyRXRXNJKWEJKHSB-UHFFFAOYSA-N
MW660.66 g/mol
LogP8.41
Rot. Bonds9

About 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile

2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 160758157) has the molecular formula C37H27F3N6O3 and a molecular weight of 660.66 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID160758157
Molecular FormulaC37H27F3N6O3
Molecular Weight660.66 g/mol
Exact Mass660.21
IUPAC Name2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESCC(=O)c1ccccc1Oc1cc(Cn2ccnc2)ccc1C#N.N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15N3O2.C18H12F3N3O/c1-14(23)17-4-2-3-5-18(17)24-19-10-15(6-7-16(19)11-20)12-22-9-8-21-13-22;19-18(20,21)15-2-1-3-16(9-15)25-17-8-13(4-5-14(17)10-22)11-24-7-6-23-12-24/h2-10,13H,12H2,1H3;1-9,12H,11H2
InChIKeyRXRXNJKWEJKHSB-UHFFFAOYSA-N
XLogP8.41
TPSA118.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile (CID 160758157) is 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile is CC(=O)c1ccccc1Oc1cc(Cn2ccnc2)ccc1C#N.N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is RXRXNJKWEJKHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2.C18H12F3N3O/c1-14(23)17-4-2-3-5-18(17)24-19-10-15(6-7-16(19)11-20)12-22-9-8-21-13-22;19-18(20,21)15-2-1-3-16(9-15)25-17-8-13(4-5-14(17)10-22)11-24-7-6-23-12-24/h2-10,13H,12H2,1H3;1-9,12H,11H2.
What are the key properties of 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 660.66 g/mol, XLogP of 8.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 160758157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).