3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one

C17H17BrO4 — CID 73442609

IUPAC3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)c1c(O)cccc1OC
InChIInChI=1S/C17H17BrO4/c1-21-15-9-7-12(18)10-11(15)6-8-14(20)17-13(19)4-3-5-16(17)22-2/h3-5,7,9-10,19H,6,8H2,1-2H3
InChIKeyXBSJSXFLUIDVCD-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.99
Rot. Bonds6

About 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one

3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one (PubChem CID 73442609) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one
PubChem CID73442609
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one
SMILESCOc1ccc(Br)cc1CCC(=O)c1c(O)cccc1OC
InChIInChI=1S/C17H17BrO4/c1-21-15-9-7-12(18)10-11(15)6-8-14(20)17-13(19)4-3-5-16(17)22-2/h3-5,7,9-10,19H,6,8H2,1-2H3
InChIKeyXBSJSXFLUIDVCD-UHFFFAOYSA-N
XLogP3.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(methylamino)acetamide
CID 115152018
(5-bromo-2-methoxyphenyl)-(2,6-dimethoxyphenyl)methanone
CID 43339938
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
2-(5-bromo-2-methoxyphenyl)-1-(2-chlorophenyl)ethanone
CID 62098415
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide
CID 115139416
1-(4-bromophenyl)-2-(2-methoxyphenyl)ethanone
CID 43160435
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
1-(5-bromo-2-methoxyphenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 50850566
1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione
CID 71659861

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one (CID 73442609) is 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one is COc1ccc(Br)cc1CCC(=O)c1c(O)cccc1OC.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one?
The InChIKey is XBSJSXFLUIDVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-21-15-9-7-12(18)10-11(15)6-8-14(20)17-13(19)4-3-5-16(17)22-2/h3-5,7,9-10,19H,6,8H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one?
3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one has a molecular weight of 365.22 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one is sourced from PubChem (CID 73442609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).