2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone

C17H10BrCl3N2O — CID 86592993

IUPAC2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone
SMILESO=C(CBr)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H10BrCl3N2O/c18-8-16(24)15-9-23(12-4-1-10(19)2-5-12)17(22-15)13-6-3-11(20)7-14(13)21/h1-7,9H,8H2
InChIKeyXMRNMJKTEKEVCF-UHFFFAOYSA-N
MW444.54 g/mol
LogP6.08
Rot. Bonds4

About 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone

2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone (PubChem CID 86592993) has the molecular formula C17H10BrCl3N2O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone
PubChem CID86592993
Molecular FormulaC17H10BrCl3N2O
Molecular Weight444.54 g/mol
Exact Mass441.90
IUPAC Name2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone
SMILESO=C(CBr)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H10BrCl3N2O/c18-8-16(24)15-9-23(12-4-1-10(19)2-5-12)17(22-15)13-6-3-11(20)7-14(13)21/h1-7,9H,8H2
InChIKeyXMRNMJKTEKEVCF-UHFFFAOYSA-N
XLogP6.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone (CID 86592993) is 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone is O=C(CBr)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone?
The InChIKey is XMRNMJKTEKEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl3N2O/c18-8-16(24)15-9-23(12-4-1-10(19)2-5-12)17(22-15)13-6-3-11(20)7-14(13)21/h1-7,9H,8H2.
What are the key properties of 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone?
2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone has a molecular weight of 444.54 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazol-4-yl]ethanone is sourced from PubChem (CID 86592993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).