diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C20H23F3NO7P — CID 13325076

IUPACdiethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCCOP(=O)(COC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)OCC
InChIInChI=1S/C20H23F3NO7P/c1-4-28-32(26,29-5-2)13-27-19(25)14(3)30-16-7-9-17(10-8-16)31-18-11-6-15(12-24-18)20(21,22)23/h6-12,14H,4-5,13H2,1-3H3
InChIKeyGJRHKOWJTPMBMB-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.43
Rot. Bonds11

About diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 13325076) has the molecular formula C20H23F3NO7P and a molecular weight of 477.37 g/mol. Its IUPAC name is diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Namediethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID13325076
Molecular FormulaC20H23F3NO7P
Molecular Weight477.37 g/mol
Exact Mass477.12
IUPAC Namediethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCCOP(=O)(COC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)OCC
InChIInChI=1S/C20H23F3NO7P/c1-4-28-32(26,29-5-2)13-27-19(25)14(3)30-16-7-9-17(10-8-16)31-18-11-6-15(12-24-18)20(21,22)23/h6-12,14H,4-5,13H2,1-3H3
InChIKeyGJRHKOWJTPMBMB-UHFFFAOYSA-N
XLogP5.43
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate 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

N-(diethoxyphosphorylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 14030482
ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate
CID 70489776
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
CID 14030479
ethyl 2-[4-[(5-bromo-2-pyridinyl)oxy]phenoxy]propanoate
CID 21162883
2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 12877616
ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one
CID 54288670
butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
CID 150451015
diethoxyphosphoryl-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanol
CID 86623917
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
N-(2-butan-2-ylpyrazol-3-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 78824297

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 13325076) is diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CCOP(=O)(COC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)OCC.
What is the InChIKey of diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is GJRHKOWJTPMBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3NO7P/c1-4-28-32(26,29-5-2)13-27-19(25)14(3)30-16-7-9-17(10-8-16)31-18-11-6-15(12-24-18)20(21,22)23/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 477.37 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 13325076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).