1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate

C12H15F2O6P — CID 11688401

IUPAC1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate
SMILESCOP(=O)(OC)C(C)OC(=O)COc1ccc(F)cc1F
InChIInChI=1S/C12H15F2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3
InChIKeyJLKWVZVEDXWTOT-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.72
Rot. Bonds7

About 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate

1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate (PubChem CID 11688401) has the molecular formula C12H15F2O6P and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate.

Molecular Properties

Compound Name1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate
PubChem CID11688401
Molecular FormulaC12H15F2O6P
Molecular Weight324.22 g/mol
Exact Mass324.06
IUPAC Name1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate
SMILESCOP(=O)(OC)C(C)OC(=O)COc1ccc(F)cc1F
InChIInChI=1S/C12H15F2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3
InChIKeyJLKWVZVEDXWTOT-UHFFFAOYSA-N
XLogP2.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
1-[2-(4-chloro-2-fluorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid;2-methylpropan-2-amine
CID 71817185
2-(2,4-difluorophenoxy)-N'-methylacetohydrazide
CID 116820700
1-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid
CID 11361012
N-[(2S)-1-aminopropan-2-yl]-2-(2,4-difluorophenoxy)acetamide;hydrochloride
CID 120507855
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077351
(2R)-3-(2,4-difluorophenoxy)-2-methylpropanoic acid
CID 59456425
N-[1,2-bis(4-methoxyphenyl)ethyl]-2-(2,4-difluorophenoxy)acetamide
CID 43060292
methyl 2-[2-[1-(ethylamino)ethyl]-5-fluorophenoxy]acetate
CID 63066050
[[2-(2,4-dichlorophenoxy)acetyl]oxy-(4-fluorophenyl)methyl]-methoxyphosphinic acid
CID 11327839
2-(2,4-difluorophenoxy)-N-(4-fluorophenyl)acetamide
CID 580280

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate?
The IUPAC name of 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate (CID 11688401) is 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate.
What is the SMILES notation for 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate?
The canonical SMILES for 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate is COP(=O)(OC)C(C)OC(=O)COc1ccc(F)cc1F.
What is the InChIKey of 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate?
The InChIKey is JLKWVZVEDXWTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2O6P/c1-8(21(16,17-2)18-3)20-12(15)7-19-11-5-4-9(13)6-10(11)14/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate?
1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate has a molecular weight of 324.22 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate is sourced from PubChem (CID 11688401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).