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

C11H13BrO4 — CID 19388505

IUPAC2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
SMILESCOc1ccc(C(=O)C(Br)OC)cc1OC
InChIInChI=1S/C11H13BrO4/c1-14-8-5-4-7(6-9(8)15-2)10(13)11(12)16-3/h4-6,11H,1-3H3
InChIKeyQSAOBBKGNRRRBK-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.25
Rot. Bonds5

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

2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone (PubChem CID 19388505) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone.

Molecular Properties

Compound Name2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
PubChem CID19388505
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Name2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
SMILESCOc1ccc(C(=O)C(Br)OC)cc1OC
InChIInChI=1S/C11H13BrO4/c1-14-8-5-4-7(6-9(8)15-2)10(13)11(12)16-3/h4-6,11H,1-3H3
InChIKeyQSAOBBKGNRRRBK-UHFFFAOYSA-N
XLogP2.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
CID 99647138
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-bromo-3-hydroxy-3-methoxy-1-(3-methoxy-4-phenoxyphenyl)propan-1-one
CID 166512015
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone?
The IUPAC name of 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone (CID 19388505) is 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone.
What is the SMILES notation for 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone?
The canonical SMILES for 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone is COc1ccc(C(=O)C(Br)OC)cc1OC.
What is the InChIKey of 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone?
The InChIKey is QSAOBBKGNRRRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-14-8-5-4-7(6-9(8)15-2)10(13)11(12)16-3/h4-6,11H,1-3H3.
What are the key properties of 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone?
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone has a molecular weight of 289.13 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone is sourced from PubChem (CID 19388505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).