1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one

C13H17BrO4 — CID 103523128

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
SMILESCCC(OC)C(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H17BrO4/c1-5-9(16-2)12(15)8-6-7-10(17-3)11(14)13(8)18-4/h6-7,9H,5H2,1-4H3
InChIKeyJNHASCLXWBUZTR-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.07
Rot. Bonds6

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one

1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one (PubChem CID 103523128) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
PubChem CID103523128
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
SMILESCCC(OC)C(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H17BrO4/c1-5-9(16-2)12(15)8-6-7-10(17-3)11(14)13(8)18-4/h6-7,9H,5H2,1-4H3
InChIKeyJNHASCLXWBUZTR-UHFFFAOYSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanone
CID 107977574
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one
CID 103523137
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one
CID 103524317
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one
CID 103523139
1-(3-bromo-2,4-dimethoxyphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 103523078
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
CID 103524399
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-methylbutan-1-one
CID 103523138
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
CID 103523779

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one (CID 103523128) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one is CCC(OC)C(=O)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one?
The InChIKey is JNHASCLXWBUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-5-9(16-2)12(15)8-6-7-10(17-3)11(14)13(8)18-4/h6-7,9H,5H2,1-4H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one?
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one has a molecular weight of 317.18 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one is sourced from PubChem (CID 103523128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).