2-(3,4-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 122310
• Molecular Formular: C17H13NO6
• Molecular Mass: 327.28822
• Monoisotopic Mass: 327.07428714
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C17H13NO6/c1-23-13-6-4-10(8-14(13)24-2)18-15(19)11-5-3-9(17(21)22)7-12(11)16(18)20/h3-8H,1-2H3,(H,21,22)
• InChIKey: RYRVCMJKKDICIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• PubChem SID: 162216663
• PubChem CID: 7536463

CALCULATED PROPERTIES

• Acid pKa: 3.490511
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08349956
• LogD (pH = 7.4): -1.4609003
• Log P: 1.917298
• Molar Refractivity: 84.1717 cm^3
• Polarizability: 31.543879 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true