2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol

C14H22ClO4P — CID 88804359

IUPAC2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol
SMILESCCOP(=O)(OCC)c1cc(Cl)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H22ClO4P/c1-6-18-20(17,19-7-2)10-8-11(14(3,4)5)13(16)12(15)9-10/h8-9,16H,6-7H2,1-5H3
InChIKeyPIIOVPOFVFSTKY-UHFFFAOYSA-N
MW320.75 g/mol
LogP4.23
Rot. Bonds5

About 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol

2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol (PubChem CID 88804359) has the molecular formula C14H22ClO4P and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol
PubChem CID88804359
Molecular FormulaC14H22ClO4P
Molecular Weight320.75 g/mol
Exact Mass320.09
IUPAC Name2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol
SMILESCCOP(=O)(OCC)c1cc(Cl)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C14H22ClO4P/c1-6-18-20(17,19-7-2)10-8-11(14(3,4)5)13(16)12(15)9-10/h8-9,16H,6-7H2,1-5H3
InChIKeyPIIOVPOFVFSTKY-UHFFFAOYSA-N
XLogP4.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl-6-chloro-4-diethoxyphosphorylphenol?
The IUPAC name of 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol (CID 88804359) is 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol.
What is the SMILES notation for 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol?
The canonical SMILES for 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol is CCOP(=O)(OCC)c1cc(Cl)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol?
The InChIKey is PIIOVPOFVFSTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClO4P/c1-6-18-20(17,19-7-2)10-8-11(14(3,4)5)13(16)12(15)9-10/h8-9,16H,6-7H2,1-5H3.
What are the key properties of 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol?
2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol has a molecular weight of 320.75 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol is sourced from PubChem (CID 88804359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).