1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone

C18H19BrO2 — CID 63534112

IUPAC1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C(C)C)ccc2C)c(Br)c1
InChIInChI=1S/C18H19BrO2/c1-11(2)14-6-5-12(3)18(10-14)21-17-8-7-15(13(4)20)9-16(17)19/h5-11H,1-4H3
InChIKeyXQXUOBDOPYBJHB-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.88
Rot. Bonds4

About 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone

1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone (PubChem CID 63534112) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
PubChem CID63534112
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C(C)C)ccc2C)c(Br)c1
InChIInChI=1S/C18H19BrO2/c1-11(2)14-6-5-12(3)18(10-14)21-17-8-7-15(13(4)20)9-16(17)19/h5-11H,1-4H3
InChIKeyXQXUOBDOPYBJHB-UHFFFAOYSA-N
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
CID 63533848
1-[3-bromo-4-(5-bromo-2-methylphenoxy)phenyl]ethanone
CID 107284752
1-[4-(5-bromo-2-methylphenoxy)-3-chlorophenyl]ethanone
CID 107284741
1-[3-bromo-4-(2-chlorophenoxy)phenyl]ethanone
CID 62908154
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanone
CID 62909860
1-[4-(2-bromo-4-methylphenoxy)-3-fluorophenyl]ethanone
CID 28602673
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886
1-[2-amino-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone
CID 104529321
(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 63533562
[3-fluoro-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]methanol
CID 63540052
1,2,3,4-tetramethyl-5-(2-methyl-5-propan-2-ylphenoxy)benzene
CID 71382787

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone (CID 63534112) is 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2cc(C(C)C)ccc2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone?
The InChIKey is XQXUOBDOPYBJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-11(2)14-6-5-12(3)18(10-14)21-17-8-7-15(13(4)20)9-16(17)19/h5-11H,1-4H3.
What are the key properties of 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone?
1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone has a molecular weight of 347.25 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanone is sourced from PubChem (CID 63534112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).