[(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid

C11H15ClFO6P — CID 173329413

IUPAC[(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid
SMILESCCOC(OCC)(Oc1ccc(F)cc1Cl)P(=O)(O)O
InChIInChI=1S/C11H15ClFO6P/c1-3-17-11(18-4-2,20(14,15)16)19-10-6-5-8(13)7-9(10)12/h5-7H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyKRJKZISEBPKZAE-UHFFFAOYSA-N
MW328.66 g/mol
LogP2.72
Rot. Bonds7

About [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid

[(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid (PubChem CID 173329413) has the molecular formula C11H15ClFO6P and a molecular weight of 328.66 g/mol. Its IUPAC name is [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid.

Molecular Properties

Compound Name[(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid
PubChem CID173329413
Molecular FormulaC11H15ClFO6P
Molecular Weight328.66 g/mol
Exact Mass328.03
IUPAC Name[(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid
SMILESCCOC(OCC)(Oc1ccc(F)cc1Cl)P(=O)(O)O
InChIInChI=1S/C11H15ClFO6P/c1-3-17-11(18-4-2,20(14,15)16)19-10-6-5-8(13)7-9(10)12/h5-7H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyKRJKZISEBPKZAE-UHFFFAOYSA-N
XLogP2.72
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.66
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
CID 114993360
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
(2-chloro-4-fluorophenyl) propaneperoxoate
CID 174423371
2-(2-chloro-4-fluorophenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)acetamide
CID 64557969
2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 3818760
2-(2-chloro-4-fluorophenoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 103602624
2-chloro-N-(3,4-diethoxyphenyl)-4-fluorobenzamide
CID 26212713
methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
CID 79622181
2-(2-chloro-4-fluorophenoxy)-1-(4-ethoxyphenyl)ethanone
CID 60624554
2-(2-chloro-4-fluorophenoxy)-N-methoxy-N-methylacetamide
CID 60652409
2-[(2-chloro-4-fluorophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372200

Frequently Asked Questions

What is the IUPAC name of [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid?
The IUPAC name of [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid (CID 173329413) is [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid.
What is the SMILES notation for [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid?
The canonical SMILES for [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid is CCOC(OCC)(Oc1ccc(F)cc1Cl)P(=O)(O)O.
What is the InChIKey of [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid?
The InChIKey is KRJKZISEBPKZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFO6P/c1-3-17-11(18-4-2,20(14,15)16)19-10-6-5-8(13)7-9(10)12/h5-7H,3-4H2,1-2H3,(H2,14,15,16).
What are the key properties of [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid?
[(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid has a molecular weight of 328.66 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid is sourced from PubChem (CID 173329413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).