1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone

C16H15BrO4 — CID 103523048

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
SMILESCOc1ccc(C(=O)COc2ccccc2)c(OC)c1Br
InChIInChI=1S/C16H15BrO4/c1-19-14-9-8-12(16(20-2)15(14)17)13(18)10-21-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyUISPFBOEDJNLLV-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.73
Rot. Bonds6

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone

1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone (PubChem CID 103523048) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
PubChem CID103523048
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
SMILESCOc1ccc(C(=O)COc2ccccc2)c(OC)c1Br
InChIInChI=1S/C16H15BrO4/c1-19-14-9-8-12(16(20-2)15(14)17)13(18)10-21-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyUISPFBOEDJNLLV-UHFFFAOYSA-N
XLogP3.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067638
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
2-(4-aminophenoxy)-1-(4-methoxynaphthalen-1-yl)ethanone
CID 46307754
2-(4-bromophenoxy)-1-(2-methoxyphenyl)ethanone
CID 60625457
1-(2-hydroxy-4-methoxyphenyl)-2-phenoxyethanone
CID 12541853
2-[2-(4-methoxynaphthalen-1-yl)-2-oxoethoxy]acetic acid
CID 61328364
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
CID 103524399
2-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 61327591
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone (CID 103523048) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone is COc1ccc(C(=O)COc2ccccc2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone?
The InChIKey is UISPFBOEDJNLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-19-14-9-8-12(16(20-2)15(14)17)13(18)10-21-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone?
1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone has a molecular weight of 351.20 g/mol, XLogP of 3.73, 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-phenoxyethanone is sourced from PubChem (CID 103523048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).