2-[2-(4-chlorophenyl)-2-oxo-1-(triphenyl-$l^{5}-phosphanylidene)ethyl]-2-hydroxy-5-phenyl-2,3-dihydrofuran-3-one

• ChemBase ID: 80106
• Molecular Formular: C36H26ClO4P
• Molecular Mass: 589.016001
• Monoisotopic Mass: 588.12572362
• SMILES: O1C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccc(cc2)Cl)(C(=O)C=C1c1ccccc1)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1(O)OC(=CC1=O)c1ccccc1
• InChI: InChI=1S/C36H26ClO4P/c37-28-23-21-27(22-24-28)34(39)35(36(40)33(38)25-32(41-36)26-13-5-1-6-14-26)42(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-25,40H
• InChIKey: UBAONGQEWDQMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)-2-oxo-1-(triphenyl-$l^{5}-phosphanylidene)ethyl]-2-hydroxy-5-phenyl-2,3-dihydrofuran-3-one
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)-2-oxo-1-(triphenyl-$l^{5}-phosphanylidene)ethyl]-2-hydroxy-5-phenylfuran-3-one
• Synonyms: 2-[2-(4-chlorophenyl)-2-oxo-1-(1,1,1-triphenyl-lambda~5~-phosphanylidene)ethyl]-2-hydroxy-5-phenyl-2,3-dihydrofuran-3-one

Database IDs

• MDL Number: MFCD00277732
• PubChem SID: 162067226
• PubChem CID: 2775808

CALCULATED PROPERTIES

• Acid pKa: 9.493576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 9.502456
• LogD (pH = 7.4): 9.499016
• Log P: 9.5025
• Molar Refractivity: 168.3658 cm^3
• Polarizability: 65.089745 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false