1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid

C13H18ClO6P — CID 141174625

IUPAC1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
SMILESCCCC(OC(=O)C(C)Oc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C13H18ClO6P/c1-3-4-12(21(16,17)18)20-13(15)9(2)19-11-7-5-10(14)6-8-11/h5-9,12H,3-4H2,1-2H3,(H2,16,17,18)
InChIKeyUGNZPKIVQXZXMY-UHFFFAOYSA-N
MW336.71 g/mol
LogP2.95
Rot. Bonds7

About 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid

1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid (PubChem CID 141174625) has the molecular formula C13H18ClO6P and a molecular weight of 336.71 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
PubChem CID141174625
Molecular FormulaC13H18ClO6P
Molecular Weight336.71 g/mol
Exact Mass336.05
IUPAC Name1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
SMILESCCCC(OC(=O)C(C)Oc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C13H18ClO6P/c1-3-4-12(21(16,17)18)20-13(15)9(2)19-11-7-5-10(14)6-8-11/h5-9,12H,3-4H2,1-2H3,(H2,16,17,18)
InChIKeyUGNZPKIVQXZXMY-UHFFFAOYSA-N
XLogP2.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
CID 141174613
lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate
CID 141174638
1-(4-chlorophenoxy)propylphosphonic acid
CID 67896199
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
CID 141174653
potassium [2-(4-chlorophenoxy)propanoyloxy-phenylmethyl]-hydroxyphosphinate
CID 141174626
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid
CID 141174641
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
2-(4-chlorophenoxy)propanoate
CID 4556388

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid?
The IUPAC name of 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid (CID 141174625) is 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid?
The canonical SMILES for 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid is CCCC(OC(=O)C(C)Oc1ccc(Cl)cc1)P(=O)(O)O.
What is the InChIKey of 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid?
The InChIKey is UGNZPKIVQXZXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClO6P/c1-3-4-12(21(16,17)18)20-13(15)9(2)19-11-7-5-10(14)6-8-11/h5-9,12H,3-4H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid?
1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid has a molecular weight of 336.71 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid is sourced from PubChem (CID 141174625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).