4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one

C17H17BrO3 — CID 83136474

IUPAC4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one
SMILESCOc1cccc(Br)c1OCCCC(=O)c1ccccc1
InChIInChI=1S/C17H17BrO3/c1-20-16-11-5-9-14(18)17(16)21-12-6-10-15(19)13-7-3-2-4-8-13/h2-5,7-9,11H,6,10,12H2,1H3
InChIKeySFKUUNJDFQVJMH-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.50
Rot. Bonds7

About 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one

4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one (PubChem CID 83136474) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one
PubChem CID83136474
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one
SMILESCOc1cccc(Br)c1OCCCC(=O)c1ccccc1
InChIInChI=1S/C17H17BrO3/c1-20-16-11-5-9-14(18)17(16)21-12-6-10-15(19)13-7-3-2-4-8-13/h2-5,7-9,11H,6,10,12H2,1H3
InChIKeySFKUUNJDFQVJMH-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
6-(2-bromo-6-methoxyphenoxy)hexan-3-one
CID 106802157
6-(2-bromo-6-methoxyphenoxy)hexan-2-one
CID 83140482
4-(2-bromo-6-methoxyphenoxy)butanehydrazide
CID 83135162
3-(3-methoxy-2-propoxyphenyl)-1-phenylpropan-1-one
CID 82185105
6-(2-bromo-6-methoxyphenoxy)hexanehydrazide
CID 83134301
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
5-(2-bromo-6-methoxyphenoxy)pentane-1-thiol
CID 83134542
1-(2-bromo-6-methoxyphenoxy)-3-methoxypropan-2-one
CID 107508214
2-(2,6-dibromophenoxy)-1-phenylethanone
CID 60593987

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one?
The IUPAC name of 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one (CID 83136474) is 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one?
The canonical SMILES for 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one is COc1cccc(Br)c1OCCCC(=O)c1ccccc1.
What is the InChIKey of 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one?
The InChIKey is SFKUUNJDFQVJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-20-16-11-5-9-14(18)17(16)21-12-6-10-15(19)13-7-3-2-4-8-13/h2-5,7-9,11H,6,10,12H2,1H3.
What are the key properties of 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one?
4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one has a molecular weight of 349.22 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-methoxyphenoxy)-1-phenylbutan-1-one is sourced from PubChem (CID 83136474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).