[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid

C11H14ClO5P — CID 67557026

IUPAC[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)CP(=O)(O)O
InChIInChI=1S/C11H14ClO5P/c1-11(2,10(13)7-18(14,15)16)17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16)
InChIKeyPYYRNCLMYBILKD-UHFFFAOYSA-N
MW292.65 g/mol
LogP2.24
Rot. Bonds5

About [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid

[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid (PubChem CID 67557026) has the molecular formula C11H14ClO5P and a molecular weight of 292.65 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
PubChem CID67557026
Molecular FormulaC11H14ClO5P
Molecular Weight292.65 g/mol
Exact Mass292.03
IUPAC Name[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)CP(=O)(O)O
InChIInChI=1S/C11H14ClO5P/c1-11(2,10(13)7-18(14,15)16)17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16)
InChIKeyPYYRNCLMYBILKD-UHFFFAOYSA-N
XLogP2.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-fluorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67857363
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
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2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
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2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
CID 123279621
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
amino 10-(4-chlorophenoxy)-10-methyl-9-oxoundecanoate
CID 68536826
2-(4-chlorophenoxy)-N-(4-ethylphenyl)-2-methylpropanamide
CID 887329
4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
CID 54141191
[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid
CID 54524347

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid?
The IUPAC name of [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid (CID 67557026) is [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid.
What is the SMILES notation for [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid?
The canonical SMILES for [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)CP(=O)(O)O.
What is the InChIKey of [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid?
The InChIKey is PYYRNCLMYBILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClO5P/c1-11(2,10(13)7-18(14,15)16)17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16).
What are the key properties of [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid?
[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid has a molecular weight of 292.65 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid is sourced from PubChem (CID 67557026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).