5-hydroxy-2-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(propan-2-yl)benzamide

• ChemBase ID: 221366
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: N1(C(=O)c2c(C1O)cccc2)c1c(C(=O)NC(C)C)cc(cc1)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)NC(C)C)N1C(O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H18N2O4/c1-10(2)19-16(22)14-9-11(21)7-8-15(14)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-10,17,21,23H,1-2H3,(H,19,22)
• InChIKey: MQPFIVPSEIVCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 5-hydroxy-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-isopropylbenzamide

Database IDs

• PubChem SID: 164277276
• PubChem CID: 42648787

CALCULATED PROPERTIES

• Acid pKa: 8.710452
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8600682
• LogD (pH = 7.4): 1.8397286
• Log P: 1.860334
• Molar Refractivity: 89.4153 cm^3
• Polarizability: 33.64181 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds