ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate

C14H20FO5P — CID 19920663

IUPACethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)P(=O)(OCC)OCC
InChIInChI=1S/C14H20FO5P/c1-4-18-14(16)13(11-8-7-9-12(15)10-11)21(17,19-5-2)20-6-3/h7-10,13H,4-6H2,1-3H3
InChIKeyPMNYQDJRTWJCQA-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.70
Rot. Bonds8

About ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate

ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate (PubChem CID 19920663) has the molecular formula C14H20FO5P and a molecular weight of 318.28 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
PubChem CID19920663
Molecular FormulaC14H20FO5P
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Nameethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)P(=O)(OCC)OCC
InChIInChI=1S/C14H20FO5P/c1-4-18-14(16)13(11-8-7-9-12(15)10-11)21(17,19-5-2)20-6-3/h7-10,13H,4-6H2,1-3H3
InChIKeyPMNYQDJRTWJCQA-UHFFFAOYSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
CID 99866381
methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
CID 124633723
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
2-(3-fluorophenyl)-2-propoxyacetic acid
CID 83224812
1-(3-fluorophenyl)-1-propoxypropan-2-one
CID 83226536
N-[dipropoxyphosphoryl(phenyl)methyl]-3-fluorobenzamide
CID 24787414
ethyl 2-fluoro-2-(3-fluorophenoxy)acetate
CID 79356645
2-ethoxy-2-(3-fluorophenyl)acetic acid
CID 68560749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate (CID 19920663) is ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate is CCOC(=O)C(c1cccc(F)c1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate?
The InChIKey is PMNYQDJRTWJCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FO5P/c1-4-18-14(16)13(11-8-7-9-12(15)10-11)21(17,19-5-2)20-6-3/h7-10,13H,4-6H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate?
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate has a molecular weight of 318.28 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 19920663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).