3-(2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

• ChemBase ID: 76660
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: N1(c2ccccc2)C(=O)C2C(C1=O)C(c1ccccc1O)NC2(C(=O)O)C
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)C2C1C(NC2(C)C(=O)O)c1ccccc1O
• InChI: InChI=1S/C20H18N2O5/c1-20(19(26)27)15-14(16(21-20)12-9-5-6-10-13(12)23)17(24)22(18(15)25)11-7-3-2-4-8-11/h2-10,14-16,21,23H,1H3,(H,26,27)
• InChIKey: VULKDOXPKPVHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
• IUPAC Traditional name: 3-(2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
• Synonyms: 4,6-Dioxo-3-(2-hydroxyphenyl)-1-methyl-5-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

Database IDs

• MDL Number: MFCD02853149
• PubChem SID: 162041564
• PubChem CID: 3334353

CALCULATED PROPERTIES

• Acid pKa: 1.3216575
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6119312
• LogD (pH = 7.4): -0.66362244
• Log P: -0.6115037
• Molar Refractivity: 94.6318 cm^3
• Polarizability: 37.139923 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant