2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid

C10H4F4O5 — CID 167031762

IUPAC2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(=O)Oc1cc2ccc1o2
InChIInChI=1S/C10H4F4O5/c11-9(12,7(15)16)10(13,14)8(17)19-6-3-4-1-2-5(6)18-4/h1-3H,(H,15,16)
InChIKeyNPURKUCKQZZEIJ-UHFFFAOYSA-N
MW280.13 g/mol
LogP2.13
Rot. Bonds4

About 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid

2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid (PubChem CID 167031762) has the molecular formula C10H4F4O5 and a molecular weight of 280.13 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid
PubChem CID167031762
Molecular FormulaC10H4F4O5
Molecular Weight280.13 g/mol
Exact Mass280.00
IUPAC Name2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(=O)Oc1cc2ccc1o2
InChIInChI=1S/C10H4F4O5/c11-9(12,7(15)16)10(13,14)8(17)19-6-3-4-1-2-5(6)18-4/h1-3H,(H,15,16)
InChIKeyNPURKUCKQZZEIJ-UHFFFAOYSA-N
XLogP2.13
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid
CID 167031864
ethoxybenzene;7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
CID 18943265
(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91739886
2-ethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 18943225
2,2,3,3-tetrafluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutanoic acid
CID 155383254
(2,4-difluorophenyl) 2,2,3,3,3-pentafluoropropanoate
CID 88574356
[2,3-bis(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710602
[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710793
2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
CID 164747391
2,2,3,3,4,4-hexafluoro-5-oxo-5-(2,4,6-triiodophenoxy)pentanoic acid
CID 164746625
(4-fluoro-2-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91717601
[5-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]-2-methoxyphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710808

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid?
The IUPAC name of 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid (CID 167031762) is 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid?
The canonical SMILES for 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid is O=C(O)C(F)(F)C(F)(F)C(=O)Oc1cc2ccc1o2.
What is the InChIKey of 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid?
The InChIKey is NPURKUCKQZZEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F4O5/c11-9(12,7(15)16)10(13,14)8(17)19-6-3-4-1-2-5(6)18-4/h1-3H,(H,15,16).
What are the key properties of 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid?
2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid has a molecular weight of 280.13 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-4-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 167031762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).