(2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol

C13H20BrO5P — CID 86621245

IUPAC(2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol
SMILESCCOc1ccc(Br)c(C(O)P(=O)(OCC)OCC)c1
InChIInChI=1S/C13H20BrO5P/c1-4-17-10-7-8-12(14)11(9-10)13(15)20(16,18-5-2)19-6-3/h7-9,13,15H,4-6H2,1-3H3
InChIKeyMYFIKSXXMQFTKY-UHFFFAOYSA-N
MW367.18 g/mol
LogP4.10
Rot. Bonds8

About (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol

(2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol (PubChem CID 86621245) has the molecular formula C13H20BrO5P and a molecular weight of 367.18 g/mol. Its IUPAC name is (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol.

Molecular Properties

Compound Name(2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol
PubChem CID86621245
Molecular FormulaC13H20BrO5P
Molecular Weight367.18 g/mol
Exact Mass366.02
IUPAC Name(2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol
SMILESCCOc1ccc(Br)c(C(O)P(=O)(OCC)OCC)c1
InChIInChI=1S/C13H20BrO5P/c1-4-17-10-7-8-12(14)11(9-10)13(15)20(16,18-5-2)19-6-3/h7-9,13,15H,4-6H2,1-3H3
InChIKeyMYFIKSXXMQFTKY-UHFFFAOYSA-N
XLogP4.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol?
The IUPAC name of (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol (CID 86621245) is (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol.
What is the SMILES notation for (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol?
The canonical SMILES for (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol is CCOc1ccc(Br)c(C(O)P(=O)(OCC)OCC)c1.
What is the InChIKey of (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol?
The InChIKey is MYFIKSXXMQFTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrO5P/c1-4-17-10-7-8-12(14)11(9-10)13(15)20(16,18-5-2)19-6-3/h7-9,13,15H,4-6H2,1-3H3.
What are the key properties of (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol?
(2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol has a molecular weight of 367.18 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-ethoxyphenyl)-diethoxyphosphorylmethanol is sourced from PubChem (CID 86621245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).