2-benzyl-2-[(triphenyl-$l^{5}-phosphanylidene)amino]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 81938
• Molecular Formular: C33H26NO2P
• Molecular Mass: 499.538801
• Monoisotopic Mass: 499.17011571
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1(C(=O)c2ccccc2O1)Cc1ccccc1
• Canonical SMILES: O=C1c2ccccc2OC1(Cc1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H26NO2P/c35-32-30-23-13-14-24-31(30)36-33(32,25-26-15-5-1-6-16-26)34-37(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29/h1-24H,25H2
• InChIKey: FNGOTLYBXAOKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2-[(triphenyl-$l^{5}-phosphanylidene)amino]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 2-benzyl-2-[(triphenyl-$l^{5}-phosphanylidene)amino]-1-benzofuran-3-one
• Synonyms: 2-benzyl-2-[(1,1,1-triphenyl-lambda~5~-phosphanylidene)amino]-2,3-dihydrobenzo[b]furan-3-one

Database IDs

• MDL Number: MFCD00276312
• PubChem SID: 162069057
• PubChem CID: 2777939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.8007
• LogD (pH = 7.4): 8.8007
• Log P: 8.8007
• Molar Refractivity: 148.8889 cm^3
• Polarizability: 58.18165 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false