2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 59588
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C17H13NO5/c1-23-12-5-2-10(3-6-12)9-18-15(19)13-7-4-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
• InChIKey: JVIJCICMASYNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD02207583
• PubChem SID: 162064351
• PubChem CID: 748433

CALCULATED PROPERTIES

• Acid pKa: 3.5467014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19475019
• LogD (pH = 7.4): -1.2194214
• Log P: 2.1414838
• Molar Refractivity: 82.5435 cm^3
• Polarizability: 30.468182 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false