1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone

C14H8BrCl3O2 — CID 107658611

IUPAC1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(Cl)c(Br)cc2Cl)cc1Cl
InChIInChI=1S/C14H8BrCl3O2/c1-7(19)9-3-2-8(4-11(9)16)20-14-6-12(17)10(15)5-13(14)18/h2-6H,1H3
InChIKeyBZGKXTPKKBMGHN-UHFFFAOYSA-N
MW394.48 g/mol
LogP6.40
Rot. Bonds3

About 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone

1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone (PubChem CID 107658611) has the molecular formula C14H8BrCl3O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone
PubChem CID107658611
Molecular FormulaC14H8BrCl3O2
Molecular Weight394.48 g/mol
Exact Mass391.88
IUPAC Name1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(Cl)c(Br)cc2Cl)cc1Cl
InChIInChI=1S/C14H8BrCl3O2/c1-7(19)9-3-2-8(4-11(9)16)20-14-6-12(17)10(15)5-13(14)18/h2-6H,1H3
InChIKeyBZGKXTPKKBMGHN-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 107658343
4-(4-bromo-2,5-dichlorophenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 107658362
1-[2-(3,4-dichlorophenoxy)phenyl]ethanone
CID 60699063
1-[2-amino-4-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 104529281
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
2-bromo-4-(2-chloro-5-methylphenoxy)benzoic acid
CID 107282496
1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 107659558
[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]methanamine
CID 107655066
1-[2-amino-5-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 104613311
2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
1-[5-bromo-2-(4-chloro-3-methylphenoxy)phenyl]ethanone
CID 82972295

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone?
The IUPAC name of 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone (CID 107658611) is 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone?
The canonical SMILES for 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone is CC(=O)c1ccc(Oc2cc(Cl)c(Br)cc2Cl)cc1Cl.
What is the InChIKey of 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone?
The InChIKey is BZGKXTPKKBMGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl3O2/c1-7(19)9-3-2-8(4-11(9)16)20-14-6-12(17)10(15)5-13(14)18/h2-6H,1H3.
What are the key properties of 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone?
1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone is sourced from PubChem (CID 107658611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).