(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate

C14H16ClO7P — CID 89434300

IUPAC(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C14H16ClO7P/c1-10-4-11(15)2-3-12(10)18-5-13(16)19-6-14-7-20-23(17,21-8-14)22-9-14/h2-4H,5-9H2,1H3
InChIKeyYSKNTSVBQJCTGI-UHFFFAOYSA-N
MW362.70 g/mol
LogP2.74
Rot. Bonds5

About (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate

(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 89434300) has the molecular formula C14H16ClO7P and a molecular weight of 362.70 g/mol. Its IUPAC name is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID89434300
Molecular FormulaC14H16ClO7P
Molecular Weight362.70 g/mol
Exact Mass362.03
IUPAC Name(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C14H16ClO7P/c1-10-4-11(15)2-3-12(10)18-5-13(16)19-6-14-7-20-23(17,21-8-14)22-9-14/h2-4H,5-9H2,1H3
InChIKeyYSKNTSVBQJCTGI-UHFFFAOYSA-N
XLogP2.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate 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

ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021109
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779559
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230900
N-(2-amino-4-chlorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 29045302
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7628185
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076
[[2-(4-chloro-2-methylphenoxy)acetyl]amino] acetate
CID 154313785
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654

Frequently Asked Questions

What is the IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate (CID 89434300) is (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OCC12COP(=O)(OC1)OC2.
What is the InChIKey of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is YSKNTSVBQJCTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClO7P/c1-10-4-11(15)2-3-12(10)18-5-13(16)19-6-14-7-20-23(17,21-8-14)22-9-14/h2-4H,5-9H2,1H3.
What are the key properties of (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate?
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 362.70 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 89434300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).