1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid

C14H20ClO6P — CID 71724179

IUPAC1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid
SMILESCCCCC(OC(=O)COc1ccc(Cl)cc1C)P(=O)(O)O
InChIInChI=1S/C14H20ClO6P/c1-3-4-5-14(22(17,18)19)21-13(16)9-20-12-7-6-11(15)8-10(12)2/h6-8,14H,3-5,9H2,1-2H3,(H2,17,18,19)
InChIKeyRMRXKCNHBPWBOX-UHFFFAOYSA-N
MW350.74 g/mol
LogP3.26
Rot. Bonds8

About 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid

1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid (PubChem CID 71724179) has the molecular formula C14H20ClO6P and a molecular weight of 350.74 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid
PubChem CID71724179
Molecular FormulaC14H20ClO6P
Molecular Weight350.74 g/mol
Exact Mass350.07
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid
SMILESCCCCC(OC(=O)COc1ccc(Cl)cc1C)P(=O)(O)O
InChIInChI=1S/C14H20ClO6P/c1-3-4-5-14(22(17,18)19)21-13(16)9-20-12-7-6-11(15)8-10(12)2/h6-8,14H,3-5,9H2,1-2H3,(H2,17,18,19)
InChIKeyRMRXKCNHBPWBOX-UHFFFAOYSA-N
XLogP3.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.74
LogP ≤ 53.26
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

N-(1-aminohexan-2-yl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 119664820
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
N'-[2-(4-chloro-2-methylphenoxy)acetyl]butanehydrazide
CID 3250924
4-chloro-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 5182764
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930734
lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate
CID 72697263
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid (CID 71724179) is 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid is CCCCC(OC(=O)COc1ccc(Cl)cc1C)P(=O)(O)O.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid?
The InChIKey is RMRXKCNHBPWBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClO6P/c1-3-4-5-14(22(17,18)19)21-13(16)9-20-12-7-6-11(15)8-10(12)2/h6-8,14H,3-5,9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid?
1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid has a molecular weight of 350.74 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid is sourced from PubChem (CID 71724179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).