3-[4-(4-bromophenyl)phenoxy]butan-2-one

C16H15BrO2 — CID 62033260

IUPAC3-[4-(4-bromophenyl)phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO2/c1-11(18)12(2)19-16-9-5-14(6-10-16)13-3-7-15(17)8-4-13/h3-10,12H,1-2H3
InChIKeyVAFUTULPWNCLDK-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.47
Rot. Bonds4

About 3-[4-(4-bromophenyl)phenoxy]butan-2-one

3-[4-(4-bromophenyl)phenoxy]butan-2-one (PubChem CID 62033260) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 3-[4-(4-bromophenyl)phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[4-(4-bromophenyl)phenoxy]butan-2-one
PubChem CID62033260
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name3-[4-(4-bromophenyl)phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrO2/c1-11(18)12(2)19-16-9-5-14(6-10-16)13-3-7-15(17)8-4-13/h3-10,12H,1-2H3
InChIKeyVAFUTULPWNCLDK-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
CID 1489408
3-(6-bromonaphthalen-2-yl)oxybutan-2-one
CID 60624745
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670662
(2R)-N-(4-acetamidophenyl)-2-(4-bromophenoxy)propanamide
CID 7731961
3-(4-bromo-3-chlorophenoxy)butan-2-one
CID 130631255
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
(2S)-2-(4-bromophenoxy)-N-(N-methoxy-C-methylcarbonimidoyl)propanamide
CID 164935392
3-[4-(2-hydroxyethyl)phenoxy]butan-2-one
CID 107709225
(2S)-2-(4-bromophenoxy)-N-cyanopropanamide
CID 164935402

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromophenyl)phenoxy]butan-2-one?
The IUPAC name of 3-[4-(4-bromophenyl)phenoxy]butan-2-one (CID 62033260) is 3-[4-(4-bromophenyl)phenoxy]butan-2-one.
What is the SMILES notation for 3-[4-(4-bromophenyl)phenoxy]butan-2-one?
The canonical SMILES for 3-[4-(4-bromophenyl)phenoxy]butan-2-one is CC(=O)C(C)Oc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-(4-bromophenyl)phenoxy]butan-2-one?
The InChIKey is VAFUTULPWNCLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-11(18)12(2)19-16-9-5-14(6-10-16)13-3-7-15(17)8-4-13/h3-10,12H,1-2H3.
What are the key properties of 3-[4-(4-bromophenyl)phenoxy]butan-2-one?
3-[4-(4-bromophenyl)phenoxy]butan-2-one has a molecular weight of 319.20 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromophenyl)phenoxy]butan-2-one is sourced from PubChem (CID 62033260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).