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

C18H19BrO2 — CID 82954571

IUPAC1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C18H19BrO2/c1-11(2)15-7-5-12(3)9-18(15)21-17-8-6-14(19)10-16(17)13(4)20/h5-11H,1-4H3
InChIKeyBBJIQXJDUWFNFP-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.88
Rot. Bonds4

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

1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone (PubChem CID 82954571) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone
PubChem CID82954571
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C18H19BrO2/c1-11(2)15-7-5-12(3)9-18(15)21-17-8-6-14(19)10-16(17)13(4)20/h5-11H,1-4H3
InChIKeyBBJIQXJDUWFNFP-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-[5-bromo-2-(2-chloro-5-methylphenoxy)phenyl]ethanone
CID 82971994
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
1-[4-bromo-2-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 82971828
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-[4-bromo-2-(2-methoxy-4-methylphenoxy)phenyl]ethanone
CID 82971742
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
2-(4-bromo-2-propan-2-ylphenoxy)-5-methylbenzenecarbothioamide
CID 107929628
4-bromo-2-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 114902358
5-bromo-2-methoxy-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17094394
1-[5-bromo-2-(5-chloro-2-methylphenoxy)phenyl]ethanone
CID 82971527
1-[5-bromo-2-(2-iodophenoxy)phenyl]ethanone
CID 82972451

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone (CID 82954571) is 1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone is CC(=O)c1cc(Br)ccc1Oc1cc(C)ccc1C(C)C.
What is the InChIKey of 1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone?
The InChIKey is BBJIQXJDUWFNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-11(2)15-7-5-12(3)9-18(15)21-17-8-6-14(19)10-16(17)13(4)20/h5-11H,1-4H3.
What are the key properties of 1-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone?
1-[5-bromo-2-(5-methyl-2-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-[5-bromo-2-(5-methyl-2-propan-2-ylphenoxy)phenyl]ethanone is sourced from PubChem (CID 82954571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).