ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate

C10H17F2O5P — CID 11108899

IUPACethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C10H17F2O5P/c1-4-15-9(13)7-8-10(11,12)18(14,16-5-2)17-6-3/h7-8H,4-6H2,1-3H3/b8-7+
InChIKeyBAVTWDWFHJGERT-BQYQJAHWSA-N
MW286.21 g/mol
LogP2.96
Rot. Bonds8

About ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate

ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate (PubChem CID 11108899) has the molecular formula C10H17F2O5P and a molecular weight of 286.21 g/mol. Its IUPAC name is ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
PubChem CID11108899
Molecular FormulaC10H17F2O5P
Molecular Weight286.21 g/mol
Exact Mass286.08
IUPAC Nameethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C=C/C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C10H17F2O5P/c1-4-15-9(13)7-8-10(11,12)18(14,16-5-2)17-6-3/h7-8H,4-6H2,1-3H3/b8-7+
InChIKeyBAVTWDWFHJGERT-BQYQJAHWSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Triethyl 4-phosphonocrotonate, mixture of isomers
CID 5365783
ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate
CID 264997
ethyl (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
CID 10827041
ethyl (E)-3-diethoxyphosphanyloxy-4,4,4-trifluorobut-2-enoate
CID 134895695
Ethyl 2-(diethoxyphosphinyl)but-2-enoate
CID 89321
ethyl (Z)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 101928089
ethyl (Z)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 101928161
ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate
CID 102420417
ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 134933599
ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 134933962
ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate
CID 135035272
Methyl (2E)-4-(diethoxyphosphinyl)-2-butenoate
CID 5872654

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate?
The IUPAC name of ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate (CID 11108899) is ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate?
The canonical SMILES for ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate is CCOC(=O)/C=C/C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate?
The InChIKey is BAVTWDWFHJGERT-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H17F2O5P/c1-4-15-9(13)7-8-10(11,12)18(14,16-5-2)17-6-3/h7-8H,4-6H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate?
ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate has a molecular weight of 286.21 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate is sourced from PubChem (CID 11108899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).