ethyl 2,4-dioxo-3-(triphenyl-$l^{5}-phosphanylidene)pentanoate

• ChemBase ID: 84948
• Molecular Formular: C25H23O4P
• Molecular Mass: 418.421481
• Monoisotopic Mass: 418.13339585
• SMILES: P(=C(C(=O)C(=O)OCC)C(=O)C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C
• InChI: InChI=1S/C25H23O4P/c1-3-29-25(28)23(27)24(19(2)26)30(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3
• InChIKey: SGQYTTDMRIHFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-3-(triphenyl-$l^{5}-phosphanylidene)pentanoate
• IUPAC Traditional name: ethyl 2,4-dioxo-3-(triphenyl-$l^{5}-phosphanylidene)pentanoate
• Synonyms: ethyl 2,4-dioxo-3-(1,1,1-triphenyl-lambda~5~-phosphanylidene)pentanoate

Database IDs

• MDL Number: MFCD00220220
• PubChem SID: 162072064
• PubChem CID: 2795008

CALCULATED PROPERTIES

• Acid pKa: 17.584545
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.7866
• LogD (pH = 7.4): 7.7866
• Log P: 7.7866
• Molar Refractivity: 118.3794 cm^3
• Polarizability: 46.24595 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false