2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol

C13H19Br2O4P — CID 10693903

IUPAC2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol
SMILESCCOP(=O)(OCC)C(C)(Br)c1cc(C)c(Br)c(O)c1
InChIInChI=1S/C13H19Br2O4P/c1-5-18-20(17,19-6-2)13(4,15)10-7-9(3)12(14)11(16)8-10/h7-8,16H,5-6H2,1-4H3
InChIKeyQZANUVFWNQPUCR-UHFFFAOYSA-N
MW430.07 g/mol
LogP5.30
Rot. Bonds6

About 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol

2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol (PubChem CID 10693903) has the molecular formula C13H19Br2O4P and a molecular weight of 430.07 g/mol. Its IUPAC name is 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol.

Molecular Properties

Compound Name2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol
PubChem CID10693903
Molecular FormulaC13H19Br2O4P
Molecular Weight430.07 g/mol
Exact Mass427.94
IUPAC Name2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol
SMILESCCOP(=O)(OCC)C(C)(Br)c1cc(C)c(Br)c(O)c1
InChIInChI=1S/C13H19Br2O4P/c1-5-18-20(17,19-6-2)13(4,15)10-7-9(3)12(14)11(16)8-10/h7-8,16H,5-6H2,1-4H3
InChIKeyQZANUVFWNQPUCR-UHFFFAOYSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.07
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol?
The IUPAC name of 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol (CID 10693903) is 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol.
What is the SMILES notation for 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol?
The canonical SMILES for 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol is CCOP(=O)(OCC)C(C)(Br)c1cc(C)c(Br)c(O)c1.
What is the InChIKey of 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol?
The InChIKey is QZANUVFWNQPUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2O4P/c1-5-18-20(17,19-6-2)13(4,15)10-7-9(3)12(14)11(16)8-10/h7-8,16H,5-6H2,1-4H3.
What are the key properties of 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol?
2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol has a molecular weight of 430.07 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-bromo-1-diethoxyphosphorylethyl)-3-methylphenol is sourced from PubChem (CID 10693903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).