9-(4-methoxyphenyl)-9H-xanthen-9-ol

• ChemBase ID: 185196
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: C1(c2c(Oc3c1cccc3)cccc2)(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1(O)c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C20H16O3/c1-22-15-12-10-14(11-13-15)20(21)16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2-13,21H,1H3
• InChIKey: ZYACEJZTEMQQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methoxyphenyl)-9H-xanthen-9-ol
• IUPAC Traditional name: 9-(4-methoxyphenyl)xanthen-9-ol

Database IDs

• PubChem SID: 164241106
• PubChem CID: 3439556

CALCULATED PROPERTIES

• Acid pKa: 12.299287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.007748
• LogD (pH = 7.4): 4.007743
• Log P: 4.007748
• Molar Refractivity: 89.9575 cm^3
• Polarizability: 34.489143 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds