6-[4-(4-bromophenyl)phenoxy]hexan-2-one

C18H19BrO2 — CID 62033076

IUPAC6-[4-(4-bromophenyl)phenoxy]hexan-2-one
SMILESCC(=O)CCCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrO2/c1-14(20)4-2-3-13-21-18-11-7-16(8-12-18)15-5-9-17(19)10-6-15/h5-12H,2-4,13H2,1H3
InChIKeyXLNCJRFSWZNFRL-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.25
Rot. Bonds7

About 6-[4-(4-bromophenyl)phenoxy]hexan-2-one

6-[4-(4-bromophenyl)phenoxy]hexan-2-one (PubChem CID 62033076) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 6-[4-(4-bromophenyl)phenoxy]hexan-2-one.

Molecular Properties

Compound Name6-[4-(4-bromophenyl)phenoxy]hexan-2-one
PubChem CID62033076
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name6-[4-(4-bromophenyl)phenoxy]hexan-2-one
SMILESCC(=O)CCCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrO2/c1-14(20)4-2-3-13-21-18-11-7-16(8-12-18)15-5-9-17(19)10-6-15/h5-12H,2-4,13H2,1H3
InChIKeyXLNCJRFSWZNFRL-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.25
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

6-(4-fluorophenoxy)hexan-2-one
CID 43793627
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
6-(4-aminophenoxy)hexan-2-one;ethane;methanamine;propane
CID 144743016
6-(4-butylphenoxy)hexan-2-one
CID 115492852
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
5-[(6-bromo-3-pyridinyl)oxy]pentan-2-one
CID 161220213
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
N-(3-amino-2,2-dimethylpropyl)-5-(4-bromophenoxy)-N-methylpentanamide
CID 119652808
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202
2-[4-(4-bromophenyl)phenoxy]acetamide
CID 7949184

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-bromophenyl)phenoxy]hexan-2-one?
The IUPAC name of 6-[4-(4-bromophenyl)phenoxy]hexan-2-one (CID 62033076) is 6-[4-(4-bromophenyl)phenoxy]hexan-2-one.
What is the SMILES notation for 6-[4-(4-bromophenyl)phenoxy]hexan-2-one?
The canonical SMILES for 6-[4-(4-bromophenyl)phenoxy]hexan-2-one is CC(=O)CCCCOc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 6-[4-(4-bromophenyl)phenoxy]hexan-2-one?
The InChIKey is XLNCJRFSWZNFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-14(20)4-2-3-13-21-18-11-7-16(8-12-18)15-5-9-17(19)10-6-15/h5-12H,2-4,13H2,1H3.
What are the key properties of 6-[4-(4-bromophenyl)phenoxy]hexan-2-one?
6-[4-(4-bromophenyl)phenoxy]hexan-2-one has a molecular weight of 347.25 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromophenyl)phenoxy]hexan-2-one is sourced from PubChem (CID 62033076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).