3-diphenylphosphorylbutan-2-one

C16H17O2P — CID 15579718

IUPAC3-diphenylphosphorylbutan-2-one
SMILESCC(=O)C(C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O2P/c1-13(17)14(2)19(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,1-2H3
InChIKeyHYJPOBPSILDXIH-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.98
Rot. Bonds4

About 3-diphenylphosphorylbutan-2-one

3-diphenylphosphorylbutan-2-one (PubChem CID 15579718) has the molecular formula C16H17O2P and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-diphenylphosphorylbutan-2-one.

Molecular Properties

Compound Name3-diphenylphosphorylbutan-2-one
PubChem CID15579718
Molecular FormulaC16H17O2P
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name3-diphenylphosphorylbutan-2-one
SMILESCC(=O)C(C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O2P/c1-13(17)14(2)19(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,1-2H3
InChIKeyHYJPOBPSILDXIH-UHFFFAOYSA-N
XLogP2.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphorylbutan-2-one?
The IUPAC name of 3-diphenylphosphorylbutan-2-one (CID 15579718) is 3-diphenylphosphorylbutan-2-one.
What is the SMILES notation for 3-diphenylphosphorylbutan-2-one?
The canonical SMILES for 3-diphenylphosphorylbutan-2-one is CC(=O)C(C)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-diphenylphosphorylbutan-2-one?
The InChIKey is HYJPOBPSILDXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O2P/c1-13(17)14(2)19(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14H,1-2H3.
What are the key properties of 3-diphenylphosphorylbutan-2-one?
3-diphenylphosphorylbutan-2-one has a molecular weight of 272.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphorylbutan-2-one is sourced from PubChem (CID 15579718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).