4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one

C17H17BrO2 — CID 107285074

IUPAC4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one
SMILESCc1ccc(Br)cc1OCCCC(=O)c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-13-9-10-15(18)12-17(13)20-11-5-8-16(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyGCQCFFPTGWJWRI-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.80
Rot. Bonds6

About 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one

4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one (PubChem CID 107285074) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one
PubChem CID107285074
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one
SMILESCc1ccc(Br)cc1OCCCC(=O)c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-13-9-10-15(18)12-17(13)20-11-5-8-16(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyGCQCFFPTGWJWRI-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromophenoxy)-1-phenylbutan-1-one
CID 60644532
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
3-(2-methyl-5-nitrophenoxy)-1-phenylpropan-1-one
CID 116692074
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
CID 71412332
5-(5-bromo-2-methylphenoxy)pentanethioamide
CID 107283880
3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
CID 107283122
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
4-(5-bromo-2-methylphenoxy)butan-1-amine
CID 107283575
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one?
The IUPAC name of 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one (CID 107285074) is 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one?
The canonical SMILES for 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one is Cc1ccc(Br)cc1OCCCC(=O)c1ccccc1.
What is the InChIKey of 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one?
The InChIKey is GCQCFFPTGWJWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-13-9-10-15(18)12-17(13)20-11-5-8-16(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3.
What are the key properties of 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one?
4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one has a molecular weight of 333.23 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one is sourced from PubChem (CID 107285074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).