4-(6,7-dimethoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 182247
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: C1(=O)c2c(CN1c1ccc(C(=O)O)cc1)ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N(C2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H15NO5/c1-22-13-8-5-11-9-18(16(19)14(11)15(13)23-2)12-6-3-10(4-7-12)17(20)21/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: XIKMAXIVRGBDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(6,7-dimethoxy-1-oxo-3H-isoindol-2-yl)benzoic acid

Database IDs

• PubChem SID: 164238157
• PubChem CID: 927955

CALCULATED PROPERTIES

• Acid pKa: 4.132267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6396787
• LogD (pH = 7.4): -1.0557145
• Log P: 2.0226643
• Molar Refractivity: 83.4446 cm^3
• Polarizability: 31.447884 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds