3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate

C22H27F3NO4- — CID 151967074

IUPAC3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate
SMILESO=C(O)C1=C([O-])C(=O)N(Cc2cccc(CCCCCCCCCC(F)(F)F)c2)C1
InChIInChI=1S/C22H28F3NO4/c23-22(24,25)12-7-5-3-1-2-4-6-9-16-10-8-11-17(13-16)14-26-15-18(21(29)30)19(27)20(26)28/h8,10-11,13,27H,1-7,9,12,14-15H2,(H,29,30)/p-1
InChIKeyTZWSSSQCUQGBPB-UHFFFAOYSA-M
MW426.46 g/mol
LogP3.95
Rot. Bonds12

About 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate

3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate (PubChem CID 151967074) has the molecular formula C22H27F3NO4- and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate
PubChem CID151967074
Molecular FormulaC22H27F3NO4-
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Name3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate
SMILESO=C(O)C1=C([O-])C(=O)N(Cc2cccc(CCCCCCCCCC(F)(F)F)c2)C1
InChIInChI=1S/C22H28F3NO4/c23-22(24,25)12-7-5-3-1-2-4-6-9-16-10-8-11-17(13-16)14-26-15-18(21(29)30)19(27)20(26)28/h8,10-11,13,27H,1-7,9,12,14-15H2,(H,29,30)/p-1
InChIKeyTZWSSSQCUQGBPB-UHFFFAOYSA-M
XLogP3.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate?
The IUPAC name of 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate (CID 151967074) is 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate.
What is the SMILES notation for 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate?
The canonical SMILES for 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate is O=C(O)C1=C([O-])C(=O)N(Cc2cccc(CCCCCCCCCC(F)(F)F)c2)C1.
What is the InChIKey of 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate?
The InChIKey is TZWSSSQCUQGBPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F3NO4/c23-22(24,25)12-7-5-3-1-2-4-6-9-16-10-8-11-17(13-16)14-26-15-18(21(29)30)19(27)20(26)28/h8,10-11,13,27H,1-7,9,12,14-15H2,(H,29,30)/p-1.
What are the key properties of 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate?
3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate has a molecular weight of 426.46 g/mol, XLogP of 3.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-5-oxo-1-[[3-(10,10,10-trifluorodecyl)phenyl]methyl]-2H-pyrrol-4-olate is sourced from PubChem (CID 151967074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).