2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one

C16H14BrClO2 — CID 63566899

IUPAC2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one
SMILESCCC(Oc1ccc(Cl)cc1Br)C(=O)c1ccccc1
InChIInChI=1S/C16H14BrClO2/c1-2-14(16(19)11-6-4-3-5-7-11)20-15-9-8-12(18)10-13(15)17/h3-10,14H,2H2,1H3
InChIKeyNWMWAZINOCQXDB-UHFFFAOYSA-N
MW353.64 g/mol
LogP5.14
Rot. Bonds5

About 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one

2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one (PubChem CID 63566899) has the molecular formula C16H14BrClO2 and a molecular weight of 353.64 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one
PubChem CID63566899
Molecular FormulaC16H14BrClO2
Molecular Weight353.64 g/mol
Exact Mass351.99
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one
SMILESCCC(Oc1ccc(Cl)cc1Br)C(=O)c1ccccc1
InChIInChI=1S/C16H14BrClO2/c1-2-14(16(19)11-6-4-3-5-7-11)20-15-9-8-12(18)10-13(15)17/h3-10,14H,2H2,1H3
InChIKeyNWMWAZINOCQXDB-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one
CID 63567597
2-(2-bromo-4-chlorophenoxy)butanehydrazide
CID 54792634
2-(2-chloro-5-methylphenoxy)-1-phenylbutan-1-one
CID 62031979
2-(2-bromophenoxy)butanoic acid
CID 18786119
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
methyl (2R)-2-(2-bromo-4-chlorophenoxy)-4-methylpentanoate
CID 114282399
2-(4-chloro-2-formylphenoxy)butanoic acid
CID 22057855
N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
3-(2-bromo-4-chlorophenoxy)butan-2-one
CID 60626588
2-(2-bromo-4-chlorophenoxy)propanoyl chloride
CID 88743448

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one (CID 63566899) is 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one is CCC(Oc1ccc(Cl)cc1Br)C(=O)c1ccccc1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one?
The InChIKey is NWMWAZINOCQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO2/c1-2-14(16(19)11-6-4-3-5-7-11)20-15-9-8-12(18)10-13(15)17/h3-10,14H,2H2,1H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one?
2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one has a molecular weight of 353.64 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one is sourced from PubChem (CID 63566899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).