3,3-bis(4-hydroxy-3-methylphenyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 171753
• Molecular Formular: C22H19NO3
• Molecular Mass: 345.39116
• Monoisotopic Mass: 345.13649347
• SMILES: c1ccc2c(c1)NC(=O)C2(c1cc(c(cc1)O)C)c1cc(c(cc1)O)C
• Canonical SMILES: Cc1cc(ccc1O)C1(C(=O)Nc2c1cccc2)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H19NO3/c1-13-11-15(7-9-19(13)24)22(16-8-10-20(25)14(2)12-16)17-5-3-4-6-18(17)23-21(22)26/h3-12,24-25H,1-2H3,(H,23,26)
• InChIKey: ZEKCYPANSOJWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-hydroxy-3-methylphenyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: isatin biscresol
• Synonyms: 1,3-Dihydro-3,3-bis(4-hydroxy-3-methylphenyl)-2H-indol-2-one; Isatin Bis-cresol; 3,3-bis(4-hydroxy-3-methylphenyl)indolin-2-one

Database IDs

• CAS Number: 47465-97-4; 256-318-7
• PubChem SID: 164227663
• PubChem CID: 162076

CALCULATED PROPERTIES

• Acid pKa: 9.539906
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.8583317
• LogD (pH = 7.4): 4.855247
• Log P: 4.858371
• Molar Refractivity: 103.7727 cm^3
• Polarizability: 38.394238 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I777500

It is useful as a material for polycarbonates.