1-(diphenylphosphoroso)-3-phenylprop-2-en-1-ol

• ChemBase ID: 80831
• Molecular Formular: C21H19O2P
• Molecular Mass: 334.348121
• Monoisotopic Mass: 334.11226648
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(/C=C/c1ccccc1)O
• Canonical SMILES: OC(P(=O)(c1ccccc1)c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C21H19O2P/c22-21(17-16-18-10-4-1-5-11-18)24(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,21-22H
• InChIKey: ZFUGWECZPUGMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-3-phenylprop-2-en-1-ol
• IUPAC Traditional name: 1-(diphenylphosphoroso)-3-phenylprop-2-en-1-ol
• Synonyms: 1-(diphenylphosphoryl)-3-phenylprop-2-en-1-ol

Database IDs

• MDL Number: MFCD00118237
• PubChem SID: 162067950
• PubChem CID: 5708708

CALCULATED PROPERTIES

• Acid pKa: 13.030342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2433
• LogD (pH = 7.4): 5.243299
• Log P: 5.2433
• Molar Refractivity: 99.3427 cm^3
• Polarizability: 38.946663 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false