diphenyl [3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]phosphonate

• ChemBase ID: 79781
• Molecular Formular: C23H20NO5P
• Molecular Mass: 421.382361
• Monoisotopic Mass: 421.10790938
• SMILES: N1(C(=O)c2ccccc2C1=O)CCCP(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: O=C1N(CCCP(=O)(Oc2ccccc2)Oc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C23H20NO5P/c25-22-20-14-7-8-15-21(20)23(26)24(22)16-9-17-30(27,28-18-10-3-1-4-11-18)29-19-12-5-2-6-13-19/h1-8,10-15H,9,16-17H2
• InChIKey: CQUCRLLUXFLKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl [3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]phosphonate
• IUPAC Traditional name: diphenyl 3-(1,3-dioxoisoindol-2-yl)propylphosphonate
• Synonyms: diphenyl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propylphosphonate

Database IDs

• MDL Number: MFCD00204377
• PubChem SID: 162044544
• PubChem CID: 2775464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.868941
• LogD (pH = 7.4): 3.868941
• Log P: 3.868941
• Molar Refractivity: 112.9295 cm^3
• Polarizability: 43.477066 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true