2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione

C36H36N2O4 — CID 22940714

About 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione

2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione (PubChem CID 22940714) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione
• PubChem CID: 22940714
• Molecular Formula: C36H36N2O4
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione
• SMILES: CC[C@@H](c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)C(C(C)=O)C(=O)N1C(=O)OCC1c1ccccc1
• InChI: InChI=1S/C36H36N2O4/c1-3-32(34(26(2)39)35(40)38-33(25-42-36(38)41)29-18-11-6-12-19-29)30-20-13-21-31(22-30)37(23-27-14-7-4-8-15-27)24-28-16-9-5-10-17-28/h4-22,32-34H,3,23-25H2,1-2H3/t32-,33?,34?/m0/s1
• InChIKey: OFFBHRASEZKSAB-BGVJURHFSA-N
• XLogP: 7.31
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione?

The IUPAC name of 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione (CID 22940714) is 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione.

What is the SMILES notation for 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione?

The canonical SMILES for 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione is CC[C@@H](c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)C(C(C)=O)C(=O)N1C(=O)OCC1c1ccccc1.

What is the InChIKey of 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione?

The InChIKey is OFFBHRASEZKSAB-BGVJURHFSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-3-32(34(26(2)39)35(40)38-33(25-42-36(38)41)29-18-11-6-12-19-29)30-20-13-21-31(22-30)37(23-27-14-7-4-8-15-27)24-28-16-9-5-10-17-28/h4-22,32-34H,3,23-25H2,1-2H3/t32-,33?,34?/m0/s1.

What are the key properties of 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione?

2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione has a molecular weight of 560.69 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)butane-1,3-dione is sourced from PubChem (CID 22940714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).