4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile

C25H21N3O2 — CID 70667531

IUPAC4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(OCc2ccc(C#N)cc2)ccc1-c1cnc(-c2cccc(C)c2)[nH]1
InChIInChI=1S/C25H21N3O2/c1-17-4-3-5-20(12-17)25-27-15-23(28-25)22-11-10-21(13-24(22)29-2)30-16-19-8-6-18(14-26)7-9-19/h3-13,15H,16H2,1-2H3,(H,27,28)
InChIKeyOIUDDYFNVWFKIA-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.51
Rot. Bonds6

About 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile

4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 70667531) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile
PubChem CID70667531
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(OCc2ccc(C#N)cc2)ccc1-c1cnc(-c2cccc(C)c2)[nH]1
InChIInChI=1S/C25H21N3O2/c1-17-4-3-5-20(12-17)25-27-15-23(28-25)22-11-10-21(13-24(22)29-2)30-16-19-8-6-18(14-26)7-9-19/h3-13,15H,16H2,1-2H3,(H,27,28)
InChIKeyOIUDDYFNVWFKIA-UHFFFAOYSA-N
XLogP5.51
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile (CID 70667531) is 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile is COc1cc(OCc2ccc(C#N)cc2)ccc1-c1cnc(-c2cccc(C)c2)[nH]1.
What is the InChIKey of 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is OIUDDYFNVWFKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-17-4-3-5-20(12-17)25-27-15-23(28-25)22-11-10-21(13-24(22)29-2)30-16-19-8-6-18(14-26)7-9-19/h3-13,15H,16H2,1-2H3,(H,27,28).
What are the key properties of 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile?
4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 395.46 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[2-(3-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 70667531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).