1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one

C12H15BrO4 — CID 82050580

IUPAC1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one
SMILESCOCCC(=O)c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C12H15BrO4/c1-15-5-4-10(14)8-6-9(13)12(17-3)7-11(8)16-2/h6-7H,4-5H2,1-3H3
InChIKeySHBLUOFCUFJNLV-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.69
Rot. Bonds6

About 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one

1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one (PubChem CID 82050580) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one
PubChem CID82050580
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one
SMILESCOCCC(=O)c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C12H15BrO4/c1-15-5-4-10(14)8-6-9(13)12(17-3)7-11(8)16-2/h6-7H,4-5H2,1-3H3
InChIKeySHBLUOFCUFJNLV-UHFFFAOYSA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82053835
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one
CID 82050583
1-(5-bromo-4-fluoro-2-methoxyphenyl)decan-1-one
CID 103394166
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
1-(4-bromo-2,5-dimethoxyphenyl)-2-(4-bromophenyl)ethanone
CID 105056472
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067740
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
1-(5-tert-butyl-4-methoxy-2-methylphenyl)-3-methoxypropan-1-one
CID 82053745

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one?
The IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one (CID 82050580) is 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one.
What is the SMILES notation for 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one?
The canonical SMILES for 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one is COCCC(=O)c1cc(Br)c(OC)cc1OC.
What is the InChIKey of 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one?
The InChIKey is SHBLUOFCUFJNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-15-5-4-10(14)8-6-9(13)12(17-3)7-11(8)16-2/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one?
1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one has a molecular weight of 303.15 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one is sourced from PubChem (CID 82050580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).