2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone

C15H10BrCl2IO2 — CID 20574466

IUPAC2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone
SMILESCc1cc(I)ccc1OC(Br)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10BrCl2IO2/c1-8-6-10(19)3-5-13(8)21-15(16)14(20)11-4-2-9(17)7-12(11)18/h2-7,15H,1H3
InChIKeySIQYAUGWFWFUIX-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.89
Rot. Bonds4

About 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone

2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone (PubChem CID 20574466) has the molecular formula C15H10BrCl2IO2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone
PubChem CID20574466
Molecular FormulaC15H10BrCl2IO2
Molecular Weight499.96 g/mol
Exact Mass497.83
IUPAC Name2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone
SMILESCc1cc(I)ccc1OC(Br)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H10BrCl2IO2/c1-8-6-10(19)3-5-13(8)21-15(16)14(20)11-4-2-9(17)7-12(11)18/h2-7,15H,1H3
InChIKeySIQYAUGWFWFUIX-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(2,6-dichlorophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 20574488
2-bromo-2-(3-chlorophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 20574469
2-(5-bromo-2-methylphenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 107285078
2-(4-iodo-2-methylphenoxy)propanoic acid
CID 152974342
2-(2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63565663
2-(2,4-dibromophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63567272
1-(2,4-dichlorophenyl)-2-(2-fluoro-3-methylphenoxy)propan-1-one
CID 107659489
2-(2-bromo-4-fluorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63567423
1-(2,4-dichlorophenyl)-2-(4-fluoro-2-methylphenoxy)-2-imidazol-1-ylethanone
CID 154393473
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731
1-(2,4-dichlorophenyl)-2-(2-fluoro-5-methylphenoxy)propan-1-one
CID 64854263
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone?
The IUPAC name of 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone (CID 20574466) is 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone.
What is the SMILES notation for 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone?
The canonical SMILES for 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone is Cc1cc(I)ccc1OC(Br)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone?
The InChIKey is SIQYAUGWFWFUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2IO2/c1-8-6-10(19)3-5-13(8)21-15(16)14(20)11-4-2-9(17)7-12(11)18/h2-7,15H,1H3.
What are the key properties of 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone?
2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone has a molecular weight of 499.96 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,4-dichlorophenyl)-2-(4-iodo-2-methylphenoxy)ethanone is sourced from PubChem (CID 20574466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).