4-diphenylphosphorylbutan-2-one

C16H17O2P — CID 13077867

IUPAC4-diphenylphosphorylbutan-2-one
SMILESCC(=O)CCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O2P/c1-14(17)12-13-19(18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyFGRDRRNGJCVNAY-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.98
Rot. Bonds5

About 4-diphenylphosphorylbutan-2-one

4-diphenylphosphorylbutan-2-one (PubChem CID 13077867) has the molecular formula C16H17O2P and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-diphenylphosphorylbutan-2-one.

Molecular Properties

Compound Name4-diphenylphosphorylbutan-2-one
PubChem CID13077867
Molecular FormulaC16H17O2P
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name4-diphenylphosphorylbutan-2-one
SMILESCC(=O)CCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O2P/c1-14(17)12-13-19(18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyFGRDRRNGJCVNAY-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-diphenylphosphorylbutan-2-one 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 4-diphenylphosphorylbutan-2-one?
The IUPAC name of 4-diphenylphosphorylbutan-2-one (CID 13077867) is 4-diphenylphosphorylbutan-2-one.
What is the SMILES notation for 4-diphenylphosphorylbutan-2-one?
The canonical SMILES for 4-diphenylphosphorylbutan-2-one is CC(=O)CCP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-diphenylphosphorylbutan-2-one?
The InChIKey is FGRDRRNGJCVNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O2P/c1-14(17)12-13-19(18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of 4-diphenylphosphorylbutan-2-one?
4-diphenylphosphorylbutan-2-one has a molecular weight of 272.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphorylbutan-2-one is sourced from PubChem (CID 13077867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).