2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone

C12H14Br2O3 — CID 166607863

IUPAC2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)C(Br)Br)c(OCC)c1
InChIInChI=1S/C12H14Br2O3/c1-3-16-8-5-6-9(11(15)12(13)14)10(7-8)17-4-2/h5-7,12H,3-4H2,1-2H3
InChIKeyGVUWFLYALQYAEO-UHFFFAOYSA-N
MW366.05 g/mol
LogP3.78
Rot. Bonds6

About 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone

2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone (PubChem CID 166607863) has the molecular formula C12H14Br2O3 and a molecular weight of 366.05 g/mol. Its IUPAC name is 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone.

Molecular Properties

Compound Name2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
PubChem CID166607863
Molecular FormulaC12H14Br2O3
Molecular Weight366.05 g/mol
Exact Mass363.93
IUPAC Name2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)C(Br)Br)c(OCC)c1
InChIInChI=1S/C12H14Br2O3/c1-3-16-8-5-6-9(11(15)12(13)14)10(7-8)17-4-2/h5-7,12H,3-4H2,1-2H3
InChIKeyGVUWFLYALQYAEO-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-diethoxybenzoate
CID 6951194
2,4-diethoxybenzamide
CID 17145726
2-(1-bromoethyl)-4-ethoxybenzoic acid
CID 175301760
1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
CID 83952962
2,4-diethoxy-N-(2-ethoxyphenyl)benzamide
CID 17340647
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 134618617
1-[4-(bromomethyl)-2-ethoxyphenyl]-2-chloropropan-1-one
CID 131382999
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
1-(2-bromo-4-ethoxyphenyl)-2-cyclopropylpropan-1-one
CID 83154667
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
2-bromo-1-(4-bromo-2-ethoxyphenyl)ethanone
CID 22121450

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone?
The IUPAC name of 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone (CID 166607863) is 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone.
What is the SMILES notation for 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone?
The canonical SMILES for 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone is CCOc1ccc(C(=O)C(Br)Br)c(OCC)c1.
What is the InChIKey of 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone?
The InChIKey is GVUWFLYALQYAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O3/c1-3-16-8-5-6-9(11(15)12(13)14)10(7-8)17-4-2/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone?
2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone has a molecular weight of 366.05 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone is sourced from PubChem (CID 166607863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).