1-(2,5-dibromo-4-butanoylphenyl)butan-1-one

C14H16Br2O2 — CID 126580916

IUPAC1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
SMILESCCCC(=O)c1cc(Br)c(C(=O)CCC)cc1Br
InChIInChI=1S/C14H16Br2O2/c1-3-5-13(17)9-7-12(16)10(8-11(9)15)14(18)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyWFNURTMVXQHQGQ-UHFFFAOYSA-N
MW376.09 g/mol
LogP5.18
Rot. Bonds6

About 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one

1-(2,5-dibromo-4-butanoylphenyl)butan-1-one (PubChem CID 126580916) has the molecular formula C14H16Br2O2 and a molecular weight of 376.09 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
PubChem CID126580916
Molecular FormulaC14H16Br2O2
Molecular Weight376.09 g/mol
Exact Mass373.95
IUPAC Name1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
SMILESCCCC(=O)c1cc(Br)c(C(=O)CCC)cc1Br
InChIInChI=1S/C14H16Br2O2/c1-3-5-13(17)9-7-12(16)10(8-11(9)15)14(18)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyWFNURTMVXQHQGQ-UHFFFAOYSA-N
XLogP5.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.09
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
CID 83949845
1-(2-bromo-5-phenylphenyl)butan-1-one
CID 83988643
1-(3-bromo-5-fluoro-2-hydroxyphenyl)butan-1-one
CID 62381220
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 83988295
1-(2-amino-4-bromophenyl)butan-1-one
CID 116591729
1-(5-bromo-3-chloro-2-hydroxyphenyl)butan-1-one
CID 62381217
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
CID 43340531
3-bromo-5-butanoyl-6-[(Z)-2-(dimethylamino)ethenyl]-1H-pyridin-2-one
CID 10425702
1-(2-bromo-5-chlorophenyl)pentan-1-one
CID 83988325

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one?
The IUPAC name of 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one (CID 126580916) is 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one.
What is the SMILES notation for 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one?
The canonical SMILES for 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one is CCCC(=O)c1cc(Br)c(C(=O)CCC)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one?
The InChIKey is WFNURTMVXQHQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O2/c1-3-5-13(17)9-7-12(16)10(8-11(9)15)14(18)6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one?
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one has a molecular weight of 376.09 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-butanoylphenyl)butan-1-one is sourced from PubChem (CID 126580916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).