2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde

C16H16Cl2N2O2 — CID 76312216

IUPAC2-butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde
SMILESCCCCC1=NC(=C(N1CC(=O)C2=CC=C(C=C2)Cl)C=O)Cl
InChIInChI=1S/C16H16Cl2N2O2/c1-2-3-4-15-19-16(18)13(10-21)20(15)9-14(22)11-5-7-12(17)8-6-11/h5-8,10H,2-4,9H2,1H3
InChIKeyUPQNREIYDGRVBH-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.60
Rot. Bonds7

About 2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde

2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde (PubChem CID 76312216) has the molecular formula C16H16Cl2N2O2 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde
PubChem CID76312216
Molecular FormulaC16H16Cl2N2O2
Molecular Weight339.20 g/mol
Exact Mass338.06
IUPAC Name2-butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde
SMILESCCCCC1=NC(=C(N1CC(=O)C2=CC=C(C=C2)Cl)C=O)Cl
InChIInChI=1S/C16H16Cl2N2O2/c1-2-3-4-15-19-16(18)13(10-21)20(15)9-14(22)11-5-7-12(17)8-6-11/h5-8,10H,2-4,9H2,1H3
InChIKeyUPQNREIYDGRVBH-UHFFFAOYSA-N
XLogP4.60
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity386

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)(2-((1-isopropylpiperidin-4-yl)methoxy)-3-methyl-3H-imidazol-4-yl)methanone
CID 10134089
(4-chlorophenyl)(2-(1-isopropylpiperidin-4-yloxy)-1-methyl-1H-imidazol-5-yl)methanone
CID 11545034
(4-chlorophenyl)(1-methyl-2-(3-(piperidin-1-yl)propoxy)-1H-imidazol-5-yl)methanone
CID 11574091
(4-chlorophenyl)(2-(2-(1-isopropylpiperidin-4-yl)ethoxy)-1-methyl-1H-imidazol-5-yl)methanone
CID 44571276
(4-chlorophenyl)(1-methyl-2-(4-(piperidin-1-yl)butyl)-1H-imidazol-5-yl)methanone
CID 44571278
(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-phenylprop-2-en-1-one
CID 56657977
(E)-3-(2-butyl-5-chloro-3-methylimidazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 56675247
1H-Imidazole-5-carboxaldehyde, 2-butyl-4-chloro-1-(phenylmethyl)-
CID 11022187
3-(4-chlorobenzoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-2-amine
CID 16763575
4-Chlorophenyl pyrrolidino[1,2-a]imidazol-3-yl ketone
CID 3929589
2-Butyl-4-chloro-1-(2-oxo-2-phenylethyl)-1H-imidazole-5-carbaldehyde
CID 76326644
5-(2,4-Dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde
CID 18516027

Frequently Asked Questions

What is the IUPAC name of 2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde?
The IUPAC name of 2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde (CID 76312216) is 2-butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde?
The canonical SMILES for 2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde is CCCCC1=NC(=C(N1CC(=O)C2=CC=C(C=C2)Cl)C=O)Cl.
What is the InChIKey of 2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde?
The InChIKey is UPQNREIYDGRVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2/c1-2-3-4-15-19-16(18)13(10-21)20(15)9-14(22)11-5-7-12(17)8-6-11/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde?
2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde has a molecular weight of 339.20 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Butyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 76312216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).