1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone

C18H19BrO2 — CID 107665196

IUPAC1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone
SMILESCCC(C)c1ccc(Oc2cc(Br)ccc2C(C)=O)cc1
InChIInChI=1S/C18H19BrO2/c1-4-12(2)14-5-8-16(9-6-14)21-18-11-15(19)7-10-17(18)13(3)20/h5-12H,4H2,1-3H3
InChIKeyFKRLWUXCWYHHSJ-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.96
Rot. Bonds5

About 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone

1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone (PubChem CID 107665196) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone
PubChem CID107665196
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone
SMILESCCC(C)c1ccc(Oc2cc(Br)ccc2C(C)=O)cc1
InChIInChI=1S/C18H19BrO2/c1-4-12(2)14-5-8-16(9-6-14)21-18-11-15(19)7-10-17(18)13(3)20/h5-12H,4H2,1-3H3
InChIKeyFKRLWUXCWYHHSJ-UHFFFAOYSA-N
XLogP5.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600
1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone
CID 82967401
1-(4-bromo-2-pentan-3-yloxyphenyl)ethanone
CID 102948061
1-[4-bromo-2-(4-bromo-3,5-dimethylphenoxy)phenyl]ethanone
CID 107724723
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
2-amino-5-(4-butan-2-ylphenoxy)benzoic acid
CID 107667442
2-(2-acetyl-5-bromophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 103804067
(4-bromo-2-methoxyphenyl)-(4-butan-2-ylphenyl)methanol
CID 115369721
1-[4-bromo-2-(2-propoxyphenoxy)phenyl]ethanone
CID 82956146
1-[5-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966681

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone (CID 107665196) is 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone is CCC(C)c1ccc(Oc2cc(Br)ccc2C(C)=O)cc1.
What is the InChIKey of 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone?
The InChIKey is FKRLWUXCWYHHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-4-12(2)14-5-8-16(9-6-14)21-18-11-15(19)7-10-17(18)13(3)20/h5-12H,4H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone?
1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone has a molecular weight of 347.25 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4-butan-2-ylphenoxy)phenyl]ethanone is sourced from PubChem (CID 107665196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).