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

• ChemBase ID: 176704
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: C(=O)(C(Cc1cc(ccc1)OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OC
• Canonical SMILES: COC(=O)C(N1C(=O)c2c(C1=O)cccc2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C25H21NO5/c1-30-25(29)22(26-23(27)20-12-5-6-13-21(20)24(26)28)15-18-10-7-11-19(14-18)31-16-17-8-3-2-4-9-17/h2-14,22H,15-16H2,1H3
• InChIKey: LRJVTZDDZXIDRS-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)propanoate
• IUPAC Traditional name: methyl 3-[3-(benzyloxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
• Synonyms: Methyl 2-Phthalimidyl-3-(3’-benzoxyphenyl)propionate; 1,3-Dihydro-1,3-dioxo-α-[[3-(phenylmethoxy)phenyl]methyl]-2H-isoindole-2-acetic Acid Methyl Ester; 2-Phthalimidyl-3-(3'-benzoxyphenyl)propionic Acid Methyl Ester

Database IDs

• CAS Number: 1076199-34-2
• PubChem SID: 164232614
• PubChem CID: 45040246

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.332869
• LogD (pH = 7.4): 4.332869
• Log P: 4.332869
• Molar Refractivity: 115.2539 cm^3
• Polarizability: 43.962753 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil