2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one

C14H18BrClO3 — CID 63386249

IUPAC2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one
SMILESCCOc1cc(Cl)c(C(=O)C(Br)CC)cc1OCC
InChIInChI=1S/C14H18BrClO3/c1-4-10(15)14(17)9-7-12(18-5-2)13(19-6-3)8-11(9)16/h7-8,10H,4-6H2,1-3H3
InChIKeyVDYSMNSZBUALLE-UHFFFAOYSA-N
MW349.65 g/mol
LogP4.49
Rot. Bonds7

About 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one

2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one (PubChem CID 63386249) has the molecular formula C14H18BrClO3 and a molecular weight of 349.65 g/mol. Its IUPAC name is 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one
PubChem CID63386249
Molecular FormulaC14H18BrClO3
Molecular Weight349.65 g/mol
Exact Mass348.01
IUPAC Name2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one
SMILESCCOc1cc(Cl)c(C(=O)C(Br)CC)cc1OCC
InChIInChI=1S/C14H18BrClO3/c1-4-10(15)14(17)9-7-12(18-5-2)13(19-6-3)8-11(9)16/h7-8,10H,4-6H2,1-3H3
InChIKeyVDYSMNSZBUALLE-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.65
LogP ≤ 54.49
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

1-(2-chloro-4,5-diethoxyphenyl)-2-methylpropan-1-one
CID 43340747
2-chloro-4,5-diethoxybenzamide
CID 82268164
1-(2-chloro-4,5-diethoxyphenyl)prop-2-en-1-one
CID 83959394
(2-chloro-4,5-diethoxyphenyl)-phenylmethanone
CID 43340750
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
(2-chloro-4,5-diethoxyphenyl)-(2-methylcyclopropyl)methanone
CID 43162240
(E)-3-(2-chloro-4,5-diethoxyphenyl)pent-2-enoic acid
CID 83959383
(4-aminophenyl)-(2-chloro-4,5-diethoxyphenyl)methanone
CID 82268169
3-bromo-4-(2-ethoxy-5-methylphenyl)-4-oxobutanoic acid
CID 79785893
(2-chloro-4,5-diethoxyphenyl)-piperidin-4-ylmethanone
CID 43330615
1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
CID 131452626
2,2-dibromo-1-(2,4-diethoxyphenyl)ethanone
CID 166607863

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one?
The IUPAC name of 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one (CID 63386249) is 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one?
The canonical SMILES for 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one is CCOc1cc(Cl)c(C(=O)C(Br)CC)cc1OCC.
What is the InChIKey of 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one?
The InChIKey is VDYSMNSZBUALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO3/c1-4-10(15)14(17)9-7-12(18-5-2)13(19-6-3)8-11(9)16/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one?
2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one has a molecular weight of 349.65 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chloro-4,5-diethoxyphenyl)butan-1-one is sourced from PubChem (CID 63386249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).