6-[3-(dibenzylamino)phenyl]oxane-2,4-dione

C25H23NO3 — CID 54525296

IUPAC6-[3-(dibenzylamino)phenyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C1
InChIInChI=1S/C25H23NO3/c27-23-15-24(29-25(28)16-23)21-12-7-13-22(14-21)26(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-14,24H,15-18H2
InChIKeyYSRWPUZQWOCXOZ-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.84
Rot. Bonds6

About 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione

6-[3-(dibenzylamino)phenyl]oxane-2,4-dione (PubChem CID 54525296) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[3-(dibenzylamino)phenyl]oxane-2,4-dione
PubChem CID54525296
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name6-[3-(dibenzylamino)phenyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C1
InChIInChI=1S/C25H23NO3/c27-23-15-24(29-25(28)16-23)21-12-7-13-22(14-21)26(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-14,24H,15-18H2
InChIKeyYSRWPUZQWOCXOZ-UHFFFAOYSA-N
XLogP4.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione?
The IUPAC name of 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione (CID 54525296) is 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione.
What is the SMILES notation for 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione?
The canonical SMILES for 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione is O=C1CC(=O)OC(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C1.
What is the InChIKey of 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione?
The InChIKey is YSRWPUZQWOCXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c27-23-15-24(29-25(28)16-23)21-12-7-13-22(14-21)26(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-14,24H,15-18H2.
What are the key properties of 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione?
6-[3-(dibenzylamino)phenyl]oxane-2,4-dione has a molecular weight of 385.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dibenzylamino)phenyl]oxane-2,4-dione is sourced from PubChem (CID 54525296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).