1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid

C13H18ClO6P — CID 141174641

IUPAC1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid
SMILESCCCCC(OC(=O)C(Cl)Oc1ccccc1)P(=O)(O)O
InChIInChI=1S/C13H18ClO6P/c1-2-3-9-11(21(16,17)18)20-13(15)12(14)19-10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3,(H2,16,17,18)
InChIKeyKKELJPVBPVDSDJ-UHFFFAOYSA-N
MW336.71 g/mol
LogP2.87
Rot. Bonds8

About 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid

1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid (PubChem CID 141174641) has the molecular formula C13H18ClO6P and a molecular weight of 336.71 g/mol. Its IUPAC name is 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid.

Molecular Properties

Compound Name1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid
PubChem CID141174641
Molecular FormulaC13H18ClO6P
Molecular Weight336.71 g/mol
Exact Mass336.05
IUPAC Name1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid
SMILESCCCCC(OC(=O)C(Cl)Oc1ccccc1)P(=O)(O)O
InChIInChI=1S/C13H18ClO6P/c1-2-3-9-11(21(16,17)18)20-13(15)12(14)19-10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3,(H2,16,17,18)
InChIKeyKKELJPVBPVDSDJ-UHFFFAOYSA-N
XLogP2.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate
CID 141174640
sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
CID 141174653
1-phenoxypentadecylphosphonic acid
CID 118692933
1-phenoxypropylphosphonic acid
CID 22151507
1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
CID 141174625
(2R)-2-phenoxyhexanoic acid
CID 71401043
1-phenoxypentan-1-amine
CID 68557687
ethyl 2-phenoxydecanoate
CID 101000092
phenyl 2-ethylhexanoate
CID 11106897
2-phenoxy-N-phenylhexanamide
CID 70624716
1-chloro-1-phenoxybutane-2,3-dione
CID 87706379
(1R)-1-phenoxypentane-1-thiol
CID 134536551

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid?
The IUPAC name of 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid (CID 141174641) is 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid.
What is the SMILES notation for 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid?
The canonical SMILES for 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid is CCCCC(OC(=O)C(Cl)Oc1ccccc1)P(=O)(O)O.
What is the InChIKey of 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid?
The InChIKey is KKELJPVBPVDSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClO6P/c1-2-3-9-11(21(16,17)18)20-13(15)12(14)19-10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid?
1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid has a molecular weight of 336.71 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid is sourced from PubChem (CID 141174641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).