(2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate

C20H14F13NO5 — CID 10995553

IUPAC(2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate
SMILESO=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2
InChIKeyXLFQCGUSTBBBAK-UHFFFAOYSA-N
MW595.31 g/mol
LogP6.08
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate

(2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate (PubChem CID 10995553) has the molecular formula C20H14F13NO5 and a molecular weight of 595.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate
PubChem CID10995553
Molecular FormulaC20H14F13NO5
Molecular Weight595.31 g/mol
Exact Mass595.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate
SMILESO=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)ON1C(=O)CCC1=O
InChIInChI=1S/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2
InChIKeyXLFQCGUSTBBBAK-UHFFFAOYSA-N
XLogP6.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.31
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate (CID 10995553) is (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate is O=C(OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate?
The InChIKey is XLFQCGUSTBBBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate?
(2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate has a molecular weight of 595.31 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate is sourced from PubChem (CID 10995553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).