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

C11H14ClO5P — CID 54524347

IUPAC[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid
SMILESCC(C)(C(=O)COc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C11H14ClO5P/c1-11(2,18(14,15)16)10(13)7-17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16)
InChIKeyYSBKHTFFHMFXDY-UHFFFAOYSA-N
MW292.65 g/mol
LogP2.24
Rot. Bonds5

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

[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid (PubChem CID 54524347) has the molecular formula C11H14ClO5P and a molecular weight of 292.65 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid
PubChem CID54524347
Molecular FormulaC11H14ClO5P
Molecular Weight292.65 g/mol
Exact Mass292.03
IUPAC Name[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid
SMILESCC(C)(C(=O)COc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C11H14ClO5P/c1-11(2,18(14,15)16)10(13)7-17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16)
InChIKeyYSBKHTFFHMFXDY-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

1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one
CID 13117302
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110229
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175
5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one
CID 13322877
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one
CID 13269986
1-(4-chlorophenoxy)-3-dimethoxyphosphorylpropan-2-one
CID 22151512
[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67557026
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
2-(4-chlorophenoxy)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
CID 3467390
1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
CID 9425491

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid?
The IUPAC name of [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid (CID 54524347) is [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid.
What is the SMILES notation for [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid?
The canonical SMILES for [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid is CC(C)(C(=O)COc1ccc(Cl)cc1)P(=O)(O)O.
What is the InChIKey of [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid?
The InChIKey is YSBKHTFFHMFXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClO5P/c1-11(2,18(14,15)16)10(13)7-17-9-5-3-8(12)4-6-9/h3-6H,7H2,1-2H3,(H2,14,15,16).
What are the key properties of [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid?
[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]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 [4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid is sourced from PubChem (CID 54524347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).