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

• ChemBase ID: 108055
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: Cc1ccc(cc1O)C1(OC(=O)c2ccccc12)c1ccc(C)c(O)c1
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1ccc(c(c1)O)C)c1ccc(c(c1)O)C
• InChI: InChI=1S/C22H18O4/c1-13-7-9-15(11-19(13)23)22(16-10-8-14(2)20(24)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
• InChIKey: VCSUYXUJFRFUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(3-hydroxy-4-methylphenyl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3,3-bis(3-hydroxy-4-methylphenyl)-2-benzofuran-1-one
• Synonyms: O-CRESOLPHTHALEIN,NA SALT

Database IDs

• PubChem SID: 162106099
• PubChem CID: 25021460

CALCULATED PROPERTIES

• Acid pKa: 9.370246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.380086
• LogD (pH = 7.4): 5.375532
• Log P: 5.380144
• Molar Refractivity: 101.1197 cm^3
• Polarizability: 37.922115 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205906

MP Biomedicals Rare Chemical collection