1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone

C16H15BrO2 — CID 82967401

IUPAC1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Oc1cc(C)cc(C)c1
InChIInChI=1S/C16H15BrO2/c1-10-6-11(2)8-14(7-10)19-16-9-13(17)4-5-15(16)12(3)18/h4-9H,1-3H3
InChIKeyJTURUNNWMDYPIT-UHFFFAOYSA-N
MW319.20 g/mol
LogP5.06
Rot. Bonds3

About 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone

1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone (PubChem CID 82967401) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone
PubChem CID82967401
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Oc1cc(C)cc(C)c1
InChIInChI=1S/C16H15BrO2/c1-10-6-11(2)8-14(7-10)19-16-9-13(17)4-5-15(16)12(3)18/h4-9H,1-3H3
InChIKeyJTURUNNWMDYPIT-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.20
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-bromo-2-(4-bromo-3,5-dimethylphenoxy)phenyl]ethanone
CID 107724723
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600
1-[4-bromo-2-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 82971828
1-[4-bromo-2-(2-methoxy-4-methylphenoxy)phenyl]ethanone
CID 82971742
4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
1-[4-bromo-2-(5-chloro-2-methylphenoxy)phenyl]ethanone
CID 82971454
1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone
CID 107665196
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
1-[5-bromo-2-(3,5-dimethoxyphenoxy)phenyl]ethanone
CID 82956350
1-[2-(5-bromo-2-methylphenoxy)phenyl]ethanone
CID 107284751
1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone
CID 82972535

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone (CID 82967401) is 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone is CC(=O)c1ccc(Br)cc1Oc1cc(C)cc(C)c1.
What is the InChIKey of 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone?
The InChIKey is JTURUNNWMDYPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-10-6-11(2)8-14(7-10)19-16-9-13(17)4-5-15(16)12(3)18/h4-9H,1-3H3.
What are the key properties of 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone?
1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone has a molecular weight of 319.20 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone is sourced from PubChem (CID 82967401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).