[1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite

C25H31F2N2O6P — CID 171528944

IUPAC[1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite
SMILESC#Cc1cn(CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)OF)c(=O)[nH]c1=O
InChIInChI=1S/C25H31F2N2O6P/c1-8-15-12-29(23(31)28-22(15)30)10-9-16(34-27)13-32-36-33-14-17-20(26)18(24(2,3)4)11-19(21(17)35-36)25(5,6)7/h1,11-12,16H,9-10,13-14H2,2-7H3,(H,28,30,31)
InChIKeyVQOSKAARNGSBRF-UHFFFAOYSA-N
MW524.50 g/mol
LogP4.76
Rot. Bonds7

About [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite

[1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite (PubChem CID 171528944) has the molecular formula C25H31F2N2O6P and a molecular weight of 524.50 g/mol. Its IUPAC name is [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite.

Molecular Properties

Compound Name[1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite
PubChem CID171528944
Molecular FormulaC25H31F2N2O6P
Molecular Weight524.50 g/mol
Exact Mass524.19
IUPAC Name[1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite
SMILESC#Cc1cn(CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)OF)c(=O)[nH]c1=O
InChIInChI=1S/C25H31F2N2O6P/c1-8-15-12-29(23(31)28-22(15)30)10-9-16(34-27)13-32-36-33-14-17-20(26)18(24(2,3)4)11-19(21(17)35-36)25(5,6)7/h1,11-12,16H,9-10,13-14H2,2-7H3,(H,28,30,31)
InChIKeyVQOSKAARNGSBRF-UHFFFAOYSA-N
XLogP4.76
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite?
The IUPAC name of [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite (CID 171528944) is [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite.
What is the SMILES notation for [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite?
The canonical SMILES for [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite is C#Cc1cn(CCC(COP2OCc3c(F)c(C(C)(C)C)cc(C(C)(C)C)c3O2)OF)c(=O)[nH]c1=O.
What is the InChIKey of [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite?
The InChIKey is VQOSKAARNGSBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N2O6P/c1-8-15-12-29(23(31)28-22(15)30)10-9-16(34-27)13-32-36-33-14-17-20(26)18(24(2,3)4)11-19(21(17)35-36)25(5,6)7/h1,11-12,16H,9-10,13-14H2,2-7H3,(H,28,30,31).
What are the key properties of [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite?
[1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite has a molecular weight of 524.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite is sourced from PubChem (CID 171528944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).