[(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

C18H17ClF3O6P — CID 11554247

IUPAC[(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCOP(=O)(OC)C(OC(=O)COc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClF3O6P/c1-25-29(24,26-2)17(12-5-3-7-14(19)9-12)28-16(23)11-27-15-8-4-6-13(10-15)18(20,21)22/h3-10,17H,11H2,1-2H3
InChIKeyNGRDPXBZMGDVFN-UHFFFAOYSA-N
MW452.75 g/mol
LogP5.47
Rot. Bonds8

About [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate

[(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 11554247) has the molecular formula C18H17ClF3O6P and a molecular weight of 452.75 g/mol. Its IUPAC name is [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID11554247
Molecular FormulaC18H17ClF3O6P
Molecular Weight452.75 g/mol
Exact Mass452.04
IUPAC Name[(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCOP(=O)(OC)C(OC(=O)COc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H17ClF3O6P/c1-25-29(24,26-2)17(12-5-3-7-14(19)9-12)28-16(23)11-27-15-8-4-6-13(10-15)18(20,21)22/h3-10,17H,11H2,1-2H3
InChIKeyNGRDPXBZMGDVFN-UHFFFAOYSA-N
XLogP5.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate (CID 11554247) is [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is COP(=O)(OC)C(OC(=O)COc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1.
What is the InChIKey of [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is NGRDPXBZMGDVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3O6P/c1-25-29(24,26-2)17(12-5-3-7-14(19)9-12)28-16(23)11-27-15-8-4-6-13(10-15)18(20,21)22/h3-10,17H,11H2,1-2H3.
What are the key properties of [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
[(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 452.75 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-dimethoxyphosphorylmethyl] 2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 11554247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).