methyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(3-hydroxyphenyl)propanoate

• ChemBase ID: 176705
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: C(=O)(C(Cc1cc(ccc1)O)N1C(=O)c2c(C1=O)cccc2)OC
• Canonical SMILES: COC(=O)C(N1C(=O)c2c(C1=O)cccc2)Cc1cccc(c1)O
• InChI: InChI=1S/C18H15NO5/c1-24-18(23)15(10-11-5-4-6-12(20)9-11)19-16(21)13-7-2-3-8-14(13)17(19)22/h2-9,15,20H,10H2,1H3
• InChIKey: KIGGKSHXBJRUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-(3-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-(1,3-dioxoisoindol-2-yl)-3-(3-hydroxyphenyl)propanoate
• Synonyms: Methyl 2-Phthalimidyl-3-(3’-hydroxyphenyl)propionate; 1,3-Dihydro-α-[(3-hydroxyphenyl)methyl]-1,3-dioxo-2H-isoindole-2-acetic Acid Methyl Ester; 2-Phthalimidyl-3-(3'-hydroxyphenyl)propionic Acid Methyl Ester

Database IDs

• CAS Number: 1076199-35-3
• PubChem SID: 164232615
• PubChem CID: 45040247

CALCULATED PROPERTIES

• Acid pKa: 9.459562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4624543
• LogD (pH = 7.4): 2.4587538
• Log P: 2.4625018
• Molar Refractivity: 86.159 cm^3
• Polarizability: 32.50334 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid