1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone

C12H15BrO4 — CID 43799010

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrO4/c1-15-5-6-17-8-11(14)9-3-4-12(16-2)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyIQBJWVDGJHOSKV-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.30
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone

1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone (PubChem CID 43799010) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
PubChem CID43799010
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrO4/c1-15-5-6-17-8-11(14)9-3-4-12(16-2)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyIQBJWVDGJHOSKV-UHFFFAOYSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
CID 103403826
1-(3-bromo-4-methoxyphenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178988
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
3-bromo-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 79672966
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
1-(3-bromo-4-methoxyphenyl)-2-(2,6-difluorophenoxy)ethanone
CID 78908137
1-(3-bromo-4-methoxyphenyl)-2-(2,4-difluorophenoxy)ethanone
CID 43218884

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone (CID 43799010) is 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone?
The InChIKey is IQBJWVDGJHOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-15-5-6-17-8-11(14)9-3-4-12(16-2)10(13)7-9/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone has a molecular weight of 303.15 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 43799010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).