5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde

C22H22BClN2O3 — CID 10927692

IUPAC5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde
SMILESCC1(C)COB(c2ccc(Cn3c(-c4ccccc4)nc(C=O)c3Cl)cc2)OC1
InChIInChI=1S/C22H22BClN2O3/c1-22(2)14-28-23(29-15-22)18-10-8-16(9-11-18)12-26-20(24)19(13-27)25-21(26)17-6-4-3-5-7-17/h3-11,13H,12,14-15H2,1-2H3
InChIKeyDEAIMAMIUZDVBG-UHFFFAOYSA-N
MW408.69 g/mol
LogP3.83
Rot. Bonds5

About 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde

5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde (PubChem CID 10927692) has the molecular formula C22H22BClN2O3 and a molecular weight of 408.69 g/mol. Its IUPAC name is 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde
PubChem CID10927692
Molecular FormulaC22H22BClN2O3
Molecular Weight408.69 g/mol
Exact Mass408.14
IUPAC Name5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde
SMILESCC1(C)COB(c2ccc(Cn3c(-c4ccccc4)nc(C=O)c3Cl)cc2)OC1
InChIInChI=1S/C22H22BClN2O3/c1-22(2)14-28-23(29-15-22)18-10-8-16(9-11-18)12-26-20(24)19(13-27)25-21(26)17-6-4-3-5-7-17/h3-11,13H,12,14-15H2,1-2H3
InChIKeyDEAIMAMIUZDVBG-UHFFFAOYSA-N
XLogP3.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.69
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde (CID 10927692) is 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde is CC1(C)COB(c2ccc(Cn3c(-c4ccccc4)nc(C=O)c3Cl)cc2)OC1.
What is the InChIKey of 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde?
The InChIKey is DEAIMAMIUZDVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BClN2O3/c1-22(2)14-28-23(29-15-22)18-10-8-16(9-11-18)12-26-20(24)19(13-27)25-21(26)17-6-4-3-5-7-17/h3-11,13H,12,14-15H2,1-2H3.
What are the key properties of 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde?
5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde has a molecular weight of 408.69 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-2-phenylimidazole-4-carbaldehyde is sourced from PubChem (CID 10927692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).