1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone

C15H12BrClO2 — CID 107284741

IUPAC1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(Br)ccc2C)c(Cl)c1
InChIInChI=1S/C15H12BrClO2/c1-9-3-5-12(16)8-15(9)19-14-6-4-11(10(2)18)7-13(14)17/h3-8H,1-2H3
InChIKeyMCITWSQDLLYVLF-UHFFFAOYSA-N
MW339.62 g/mol
LogP5.41
Rot. Bonds3

About 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone

1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone (PubChem CID 107284741) has the molecular formula C15H12BrClO2 and a molecular weight of 339.62 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone
PubChem CID107284741
Molecular FormulaC15H12BrClO2
Molecular Weight339.62 g/mol
Exact Mass337.97
IUPAC Name1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(Br)ccc2C)c(Cl)c1
InChIInChI=1S/C15H12BrClO2/c1-9-3-5-12(16)8-15(9)19-14-6-4-11(10(2)18)7-13(14)17/h3-8H,1-2H3
InChIKeyMCITWSQDLLYVLF-UHFFFAOYSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.62
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-(5-bromo-2-methylphenoxy)phenyl]ethanone
CID 107284752
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]ethanone
CID 55222650
4-(5-bromo-2-methylphenoxy)-3-chlorobenzenecarboximidamide
CID 107284677
1-[3-chloro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanone
CID 62909391
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
1-[3-chloro-4-(2,3,5-trimethylphenoxy)phenyl]ethanone
CID 63533846
1-[4-bromo-2-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 82971828
1-[5-bromo-2-(5-chloro-2-methylphenoxy)phenyl]ethanone
CID 82971527
1-[4-bromo-2-(5-chloro-2-methylphenoxy)phenyl]ethanone
CID 82971454
1-[2-(5-bromo-2-methylphenoxy)-4-pyridinyl]ethanone
CID 107284744
1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407
1-[4-(4-bromo-2-methylphenoxy)-3-fluorophenyl]ethanone
CID 63532817

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone?
The IUPAC name of 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone (CID 107284741) is 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone.
What is the SMILES notation for 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone?
The canonical SMILES for 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone is CC(=O)c1ccc(Oc2cc(Br)ccc2C)c(Cl)c1.
What is the InChIKey of 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone?
The InChIKey is MCITWSQDLLYVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO2/c1-9-3-5-12(16)8-15(9)19-14-6-4-11(10(2)18)7-13(14)17/h3-8H,1-2H3.
What are the key properties of 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone?
1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone has a molecular weight of 339.62 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone is sourced from PubChem (CID 107284741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).