2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone

C16H23BrO3 — CID 58136889

IUPAC2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone
SMILESCCOc1cc(C(=O)CBr)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C16H23BrO3/c1-6-19-14-9-11(13(18)10-17)8-12(16(3,4)5)15(14)20-7-2/h8-9H,6-7,10H2,1-5H3
InChIKeyDRAXKPMMZDXOJW-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.36
Rot. Bonds6

About 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone

2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone (PubChem CID 58136889) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone
PubChem CID58136889
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone
SMILESCCOc1cc(C(=O)CBr)cc(C(C)(C)C)c1OCC
InChIInChI=1S/C16H23BrO3/c1-6-19-14-9-11(13(18)10-17)8-12(16(3,4)5)15(14)20-7-2/h8-9H,6-7,10H2,1-5H3
InChIKeyDRAXKPMMZDXOJW-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone (CID 58136889) is 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone is CCOc1cc(C(=O)CBr)cc(C(C)(C)C)c1OCC.
What is the InChIKey of 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone?
The InChIKey is DRAXKPMMZDXOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-6-19-14-9-11(13(18)10-17)8-12(16(3,4)5)15(14)20-7-2/h8-9H,6-7,10H2,1-5H3.
What are the key properties of 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone?
2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone has a molecular weight of 343.26 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-tert-butyl-4,5-diethoxyphenyl)ethanone is sourced from PubChem (CID 58136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).