4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid

C23H12F5NO5 — CID 19361892

IUPAC4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
SMILESO=C(CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C23H12F5NO5/c24-17-16(18(25)20(27)21(28)19(17)26)22(31)29-12(23(32)33)8-13(30)9-5-6-15-11(7-9)10-3-1-2-4-14(10)34-15/h1-7,12H,8H2,(H,29,31)(H,32,33)
InChIKeyJAFDGIOTAZMZJS-UHFFFAOYSA-N
MW477.34 g/mol
LogP4.74
Rot. Bonds6

About 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid

4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid (PubChem CID 19361892) has the molecular formula C23H12F5NO5 and a molecular weight of 477.34 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
PubChem CID19361892
Molecular FormulaC23H12F5NO5
Molecular Weight477.34 g/mol
Exact Mass477.06
IUPAC Name4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
SMILESO=C(CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C23H12F5NO5/c24-17-16(18(25)20(27)21(28)19(17)26)22(31)29-12(23(32)33)8-13(30)9-5-6-15-11(7-9)10-3-1-2-4-14(10)34-15/h1-7,12H,8H2,(H,29,31)(H,32,33)
InChIKeyJAFDGIOTAZMZJS-UHFFFAOYSA-N
XLogP4.74
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The IUPAC name of 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid (CID 19361892) is 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid is O=C(CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
The InChIKey is JAFDGIOTAZMZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F5NO5/c24-17-16(18(25)20(27)21(28)19(17)26)22(31)29-12(23(32)33)8-13(30)9-5-6-15-11(7-9)10-3-1-2-4-14(10)34-15/h1-7,12H,8H2,(H,29,31)(H,32,33).
What are the key properties of 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid?
4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid has a molecular weight of 477.34 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-2-yl-4-oxo-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 19361892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).