methyl 3-[3-(benzyloxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylpropanoate

• ChemBase ID: 174186
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: C(=O)(C(Cc1cc(ccc1)OCc1ccccc1)(N1C(=O)c2c(C1=O)cccc2)C)OC
• Canonical SMILES: COC(=O)C(N1C(=O)c2c(C1=O)cccc2)(Cc1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C26H23NO5/c1-26(25(30)31-2,27-23(28)21-13-6-7-14-22(21)24(27)29)16-19-11-8-12-20(15-19)32-17-18-9-4-3-5-10-18/h3-15H,16-17H2,1-2H3
• InChIKey: FFVSOGRKDYQJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(benzyloxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-[3-(benzyloxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate
• Synonyms: Methyl 2-Methyl-2-phthalimidyl-3-(3’-benzoxyphenyl)propionate; 1,3-Dihydro-α-methyl-1,3-dioxo-α-[[3-(phenylmethoxy)phenyl]methyl]-2H-isoindole-2-acetic Acid Methyl Ester; 2-Methyl-2-phthalimidyl-3-(3'-benzoxyphenyl)propionic Acid Methyl Ester

Database IDs

• CAS Number: 1076198-56-5
• PubChem SID: 164230096
• PubChem CID: 57362572

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.765635
• LogD (pH = 7.4): 4.765635
• Log P: 4.765635
• Molar Refractivity: 119.9672 cm^3
• Polarizability: 45.80207 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid