5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one

C15H21BrO3 — CID 83925872

IUPAC5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C15H21BrO3/c1-5-11(7-6-10(2)17)12-8-13(16)15(19-4)9-14(12)18-3/h8-9,11H,5-7H2,1-4H3
InChIKeyBSXKIPBJEBKHSH-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.33
Rot. Bonds7

About 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one

5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one (PubChem CID 83925872) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one.

Molecular Properties

Compound Name5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one
PubChem CID83925872
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C15H21BrO3/c1-5-11(7-6-10(2)17)12-8-13(16)15(19-4)9-14(12)18-3/h8-9,11H,5-7H2,1-4H3
InChIKeyBSXKIPBJEBKHSH-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-ethyl-2-methoxyphenyl)heptan-2-one
CID 83942671
5-(2-hydroxy-3-methoxyphenyl)heptan-2-one
CID 83930594
5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
CID 83925579
2-amino-1-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714352
6-(2,5-dimethoxyphenyl)octan-3-one
CID 83938220
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031
5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
5-(4-ethoxy-2,3-dimethylphenyl)heptan-2-one
CID 83939803
5-(3,5-dimethylphenyl)heptan-2-one
CID 83922345
6-(2-fluoro-4,5-dimethoxyphenyl)octan-3-one
CID 83922709
6-(4-methoxy-2,5-dimethylphenyl)octan-3-one
CID 83927787
5-amino-5-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116940685

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one?
The IUPAC name of 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one (CID 83925872) is 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one.
What is the SMILES notation for 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one?
The canonical SMILES for 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one is CCC(CCC(C)=O)c1cc(Br)c(OC)cc1OC.
What is the InChIKey of 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one?
The InChIKey is BSXKIPBJEBKHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-5-11(7-6-10(2)17)12-8-13(16)15(19-4)9-14(12)18-3/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one?
5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one has a molecular weight of 329.23 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,4-dimethoxyphenyl)heptan-2-one is sourced from PubChem (CID 83925872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).