2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile

C29H27N3O — CID 70225810

IUPAC2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile
SMILESCCCCc1cc(C(C)=O)c(C#N)cc1C(c1ccccc1)(c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C29H27N3O/c1-3-4-11-22-18-26(21(2)33)23(20-30)19-27(22)29(28-31-16-17-32-28,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,3-4,11H2,1-2H3,(H,31,32)
InChIKeyPPTZIVMZHPFIPJ-UHFFFAOYSA-N
MW433.56 g/mol
LogP6.21
Rot. Bonds8

About 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile

2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile (PubChem CID 70225810) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile
PubChem CID70225810
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile
SMILESCCCCc1cc(C(C)=O)c(C#N)cc1C(c1ccccc1)(c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C29H27N3O/c1-3-4-11-22-18-26(21(2)33)23(20-30)19-27(22)29(28-31-16-17-32-28,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,3-4,11H2,1-2H3,(H,31,32)
InChIKeyPPTZIVMZHPFIPJ-UHFFFAOYSA-N
XLogP6.21
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile?
The IUPAC name of 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile (CID 70225810) is 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile.
What is the SMILES notation for 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile?
The canonical SMILES for 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile is CCCCc1cc(C(C)=O)c(C#N)cc1C(c1ccccc1)(c1ccccc1)c1ncc[nH]1.
What is the InChIKey of 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile?
The InChIKey is PPTZIVMZHPFIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c1-3-4-11-22-18-26(21(2)33)23(20-30)19-27(22)29(28-31-16-17-32-28,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,3-4,11H2,1-2H3,(H,31,32).
What are the key properties of 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile?
2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile has a molecular weight of 433.56 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-butyl-5-[1H-imidazol-2-yl(diphenyl)methyl]benzonitrile is sourced from PubChem (CID 70225810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).