1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione

C22H24Br2O2 — CID 165348518

IUPAC1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
SMILESO=C(CCCCC(=O)c1ccc(CCBr)cc1)c1ccc(CCBr)cc1
InChIInChI=1S/C22H24Br2O2/c23-15-13-17-5-9-19(10-6-17)21(25)3-1-2-4-22(26)20-11-7-18(8-12-20)14-16-24/h5-12H,1-4,13-16H2
InChIKeyHYHWIQDMLBAPEU-UHFFFAOYSA-N
MW480.24 g/mol
LogP6.19
Rot. Bonds11

About 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione

1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione (PubChem CID 165348518) has the molecular formula C22H24Br2O2 and a molecular weight of 480.24 g/mol. Its IUPAC name is 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
PubChem CID165348518
Molecular FormulaC22H24Br2O2
Molecular Weight480.24 g/mol
Exact Mass478.01
IUPAC Name1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
SMILESO=C(CCCCC(=O)c1ccc(CCBr)cc1)c1ccc(CCBr)cc1
InChIInChI=1S/C22H24Br2O2/c23-15-13-17-5-9-19(10-6-17)21(25)3-1-2-4-22(26)20-11-7-18(8-12-20)14-16-24/h5-12H,1-4,13-16H2
InChIKeyHYHWIQDMLBAPEU-UHFFFAOYSA-N
XLogP6.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.24
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 166519644
1-(4-propylphenyl)decan-1-one
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4-[5-(4-hydroxyphenyl)-5-oxopentyl]benzoic acid
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1-(4-butylphenyl)-5-chloropentan-1-one
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7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
4-(4-benzoylphenyl)-1-phenylbutan-1-one
CID 15737707
1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene
CID 67612555
1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
1,7-bis(4-phenoxyphenyl)heptan-1-one
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CID 139210791

Frequently Asked Questions

What is the IUPAC name of 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione?
The IUPAC name of 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione (CID 165348518) is 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione.
What is the SMILES notation for 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione?
The canonical SMILES for 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione is O=C(CCCCC(=O)c1ccc(CCBr)cc1)c1ccc(CCBr)cc1.
What is the InChIKey of 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione?
The InChIKey is HYHWIQDMLBAPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2O2/c23-15-13-17-5-9-19(10-6-17)21(25)3-1-2-4-22(26)20-11-7-18(8-12-20)14-16-24/h5-12H,1-4,13-16H2.
What are the key properties of 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione?
1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione has a molecular weight of 480.24 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione is sourced from PubChem (CID 165348518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).