ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate

C10H18FO6P — CID 102420417

IUPACethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C/COP(=O)(OCC)OCC
InChIInChI=1S/C10H18FO6P/c1-4-14-10(12)9(11)7-8-17-18(13,15-5-2)16-6-3/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyOXMMUFBUEAOUDB-CLFYSBASSA-N
MW284.22 g/mol
LogP2.60
Rot. Bonds9

About ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate

ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate (PubChem CID 102420417) has the molecular formula C10H18FO6P and a molecular weight of 284.22 g/mol. Its IUPAC name is ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate
PubChem CID102420417
Molecular FormulaC10H18FO6P
Molecular Weight284.22 g/mol
Exact Mass284.08
IUPAC Nameethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C/COP(=O)(OCC)OCC
InChIInChI=1S/C10H18FO6P/c1-4-14-10(12)9(11)7-8-17-18(13,15-5-2)16-6-3/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyOXMMUFBUEAOUDB-CLFYSBASSA-N
XLogP2.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
AI 3-22015
CID 6433442
ethyl (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
CID 10827041
ethyl (E)-3-diethoxyphosphanyloxy-4,4,4-trifluorobut-2-enoate
CID 134895695
Dimethyl 1-ethoxycarbonyl-1-(E)-propen-2-yl phosphate
CID 5353771
Ethyl 2-(diethoxyphosphinyl)but-2-enoate
CID 89321
methyl (E)-3-diethoxyphosphoryloxybut-2-enoate
CID 6381336
3-diethoxyphosphoryl-4-fluoro-2H-furan-5-one
CID 101027860
ethyl (Z)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 101928161
ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 134933599
2-Butenoic acid, 3-[(diethoxyphosphinyl)oxy]-, ethyl ester, (E)-
CID 21883

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate?
The IUPAC name of ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate (CID 102420417) is ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C/COP(=O)(OCC)OCC.
What is the InChIKey of ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate?
The InChIKey is OXMMUFBUEAOUDB-CLFYSBASSA-N. The full InChI is InChI=1S/C10H18FO6P/c1-4-14-10(12)9(11)7-8-17-18(13,15-5-2)16-6-3/h7H,4-6,8H2,1-3H3/b9-7-.
What are the key properties of ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate?
ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate has a molecular weight of 284.22 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate is sourced from PubChem (CID 102420417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).