[4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C36H22F6N2O9 — CID 57262069

About [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate

[4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 57262069) has the molecular formula C36H22F6N2O9 and a molecular weight of 740.57 g/mol. Its IUPAC name is [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

• Compound Name: [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
• PubChem CID: 57262069
• Molecular Formula: C36H22F6N2O9
• Molecular Weight: 740.57 g/mol
• Exact Mass: 740.12
• IUPAC Name: [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
• SMILES: O=C(CC(NC(=O)C(F)(F)F)C(=O)OC(=O)C(CC(=O)c1ccc2oc3ccccc3c2c1)NC(=O)C(F)(F)F)c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C36H22F6N2O9/c37-35(38,39)33(49)43-23(15-25(45)17-9-11-29-21(13-17)19-5-1-3-7-27(19)51-29)31(47)53-32(48)24(44-34(50)36(40,41)42)16-26(46)18-10-12-30-22(14-18)20-6-2-4-8-28(20)52-30/h1-14,23-24H,15-16H2,(H,43,49)(H,44,50)
• InChIKey: NPIOLFFDUVBYPB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 161.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.57
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

The IUPAC name of [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 57262069) is [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

What is the SMILES notation for [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

The canonical SMILES for [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is O=C(CC(NC(=O)C(F)(F)F)C(=O)OC(=O)C(CC(=O)c1ccc2oc3ccccc3c2c1)NC(=O)C(F)(F)F)c1ccc2oc3ccccc3c2c1.

What is the InChIKey of [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

The InChIKey is NPIOLFFDUVBYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F6N2O9/c37-35(38,39)33(49)43-23(15-25(45)17-9-11-29-21(13-17)19-5-1-3-7-27(19)51-29)31(47)53-32(48)24(44-34(50)36(40,41)42)16-26(46)18-10-12-30-22(14-18)20-6-2-4-8-28(20)52-30/h1-14,23-24H,15-16H2,(H,43,49)(H,44,50).

What are the key properties of [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate?

[4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 740.57 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoyl] 4-dibenzofuran-2-yl-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 57262069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).