methyl 2-[5-(4-chlorophenyl)-2-hydroxy-3-oxo-2,3-dihydrofuran-2-yl]-2-(triphenyl-$l^{5}-phosphanylidene)acetate

• ChemBase ID: 85008
• Molecular Formular: C31H24ClO5P
• Molecular Mass: 542.946021
• Monoisotopic Mass: 542.10498818
• SMILES: O1C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC)(C(=O)C=C1c1ccc(cc1)Cl)O
• Canonical SMILES: COC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1(O)OC(=CC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C31H24ClO5P/c1-36-30(34)29(31(35)28(33)21-27(37-31)22-17-19-23(32)20-18-22)38(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,35H,1H3
• InChIKey: FMWPTURESRYQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(4-chlorophenyl)-2-hydroxy-3-oxo-2,3-dihydrofuran-2-yl]-2-(triphenyl-$l^{5}-phosphanylidene)acetate
• IUPAC Traditional name: methyl 2-[5-(4-chlorophenyl)-2-hydroxy-3-oxofuran-2-yl]-2-(triphenyl-$l^{5}-phosphanylidene)acetate
• Synonyms: methyl 2-[5-(4-chlorophenyl)-2-hydroxy-3-oxo-2,3-dihydrofuran-2-yl]-2-(1,1,1-triphenyl-lambda~5~-phosphanylidene)acetate

Database IDs

• MDL Number: MFCD00220559
• PubChem SID: 162072124
• PubChem CID: 2795060

CALCULATED PROPERTIES

• Acid pKa: 9.418061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.711147
• LogD (pH = 7.4): 8.707058
• Log P: 8.7112
• Molar Refractivity: 149.3178 cm^3
• Polarizability: 58.033356 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false