5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

C19H8F6O6 — CID 164747492

IUPAC5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESO=C1c2ccccc2C(=O)c2cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc21
InChIInChI=1S/C19H8F6O6/c20-17(21,15(28)29)19(24,25)18(22,23)16(30)31-8-5-6-11-12(7-8)14(27)10-4-2-1-3-9(10)13(11)26/h1-7H,(H,28,29)
InChIKeyWMANKZGLPIPRIS-UHFFFAOYSA-N
MW446.26 g/mol
LogP3.36
Rot. Bonds5

About 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (PubChem CID 164747492) has the molecular formula C19H8F6O6 and a molecular weight of 446.26 g/mol. Its IUPAC name is 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
PubChem CID164747492
Molecular FormulaC19H8F6O6
Molecular Weight446.26 g/mol
Exact Mass446.02
IUPAC Name5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESO=C1c2ccccc2C(=O)c2cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc21
InChIInChI=1S/C19H8F6O6/c20-17(21,15(28)29)19(24,25)18(22,23)16(30)31-8-5-6-11-12(7-8)14(27)10-4-2-1-3-9(10)13(11)26/h1-7H,(H,28,29)
InChIKeyWMANKZGLPIPRIS-UHFFFAOYSA-N
XLogP3.36
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The IUPAC name of 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (CID 164747492) is 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The canonical SMILES for 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is O=C1c2ccccc2C(=O)c2cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc21.
What is the InChIKey of 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The InChIKey is WMANKZGLPIPRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F6O6/c20-17(21,15(28)29)19(24,25)18(22,23)16(30)31-8-5-6-11-12(7-8)14(27)10-4-2-1-3-9(10)13(11)26/h1-7H,(H,28,29).
What are the key properties of 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid has a molecular weight of 446.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,10-dioxoanthracen-2-yl)oxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is sourced from PubChem (CID 164747492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).